data_Compound5 _audit_creation_method SHELXL-97 # 1. submission details _publ_contact_author_name 'Linda H. Doerrer' _publ_contact_author_address ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; _publ_contact_author_phone ' 212-854-2074 ' _publ_contact_author_fax ' 212-854-2310 ' _publ_contact_author_email ' ldoerrer@barnard.edu ' _publ_requested_journal 'Inorganic Chemistry' _publ_requested_coeditor_name ' Prof James Mayer ' #============================================================================== # 3. title and author list _publ_section_title ; homoleptic cobalt and copper phenolate A2[M(OAr)4] Compounds the effect of phenoxide fluorination ; # the loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'buzzeo, marisa c.' #<--'Last name, first name' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'iqbal, amber h.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'long, charli m.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'millar, david' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'patel, sonal' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'pellow, matthew a.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'saddoughi, sahar a.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'smenton, abigail l.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'turner, john f. c.' ; department of chemistry 408 buehler hall university of tennessee knoxville, tn 37996 ; 'wadhawan, jay d.' ; physical and theoretical chemistry Laboratory university of oxford oxford ox1 3qz, uk ; 'compton, richard g.' ; physical and theoretical chemistry Laboratory university of oxford oxford ox1 3qz, uk ; 'golen, james a.' ; department of chemistry and biochemistry mc 0358 university of california, san diego 9500 gilman drive la jolla, ca 92093 ; ; permanent address is the department of Chemistry & Biochemistry, University of massachusetts dartmouth, north dartmouth MA 02747 ; 'rheingold, arnold l.' ; department of chemistry and biochemistry mc 0358 university of california, san diego 9500 gilman drive la jolla, ca 92093 ; #============================================================================== _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'c36 h32 cu f20 n2 o4' _chemical_formula_weight 1000.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'c' 'c' 0.0033 0.0016 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'h' 'h' 0.0000 0.0000 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'n' 'n' 0.0061 0.0033 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'o' 'o' 0.0106 0.0060 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'f' 'f' 0.0171 0.0103 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'cu' 'cu' 0.3201 1.2651 'international tables vol c tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_h-m P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.5488(7) _cell_length_b 12.4550(7) _cell_length_c 14.0038(8) _cell_angle_alpha 90.00 _cell_angle_beta 114.2820(10) _cell_angle_gamma 90.00 _cell_volume 1995.10(19) _cell_formula_units_z 2 _cell_measurement_temperature 218(2) _cell_measurement_reflns_used 9231 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 28.23 _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.665 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 1006 _exptl_absorpt_coefficient_mu 0.683 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_t_min 0.816 _exptl_absorpt_correction_t_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 218(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14444 _diffrn_reflns_av_r_equivalents 0.0242 _diffrn_reflns_av_sigmai/neti 0.0253 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 28.26 _reflns_number_total 4751 _reflns_number_gt 4138 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; refinement of f^2^ against all reflections. The weighted R-factor wR and goodness of fit s are based on f^2^, conventional R-factors R are based on f, with f set to zero for negative F^2^. The threshold expression of f^2^ > 2sigma(f^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on f^2^ are statistically about twice as large as those based on F, and R- factors based on all data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(fo^2^)+(0.0656p)^2^+0.1665P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4751 _refine_ls_number_parameters 350 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.0399 _refine_ls_r_factor_gt 0.0347 _refine_ls_wr_factor_ref 0.0997 _refine_ls_wr_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_s_all 1.035 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group cu1 cu 0.5000 1.0000 0.5000 0.03098(9) Uani 1 2 d S . . o1 o 0.52991(9) 0.91089(9) 0.40188(8) 0.0412(3) Uani 1 1 d . . . o2 o 0.34873(10) 1.02189(9) 0.38657(9) 0.0417(3) Uani 1 1 d . . . c1 c 0.63251(13) 0.89773(13) 0.39913(11) 0.0351(3) Uani 1 1 d . . . c2 c 0.67460(14) 0.79545(12) 0.39184(11) 0.0372(3) Uani 1 1 d . . . c3 c 0.78341(14) 0.77883(13) 0.39233(12) 0.0397(3) Uani 1 1 d . . . c4 c 0.85479(14) 0.86360(14) 0.39737(12) 0.0422(4) Uani 1 1 d . . . c5 c 0.81595(15) 0.96624(14) 0.40174(13) 0.0420(3) Uani 1 1 d . . . c6 c 0.70713(15) 0.98176(12) 0.40229(12) 0.0388(3) Uani 1 1 d . . . c7 c 0.29140(12) 1.11292(13) 0.37171(11) 0.0362(3) Uani 1 1 d . . . c8 c 0.34303(14) 1.21310(14) 0.37815(13) 0.0419(3) Uani 1 1 d . . . c9 c 0.28420(18) 1.30833(15) 0.36720(14) 0.0496(4) Uani 1 1 d . . . c10 c 0.16626(17) 1.30723(16) 0.34601(15) 0.0527(4) Uani 1 1 d . . . c11 c 0.11131(15) 1.21087(16) 0.33597(14) 0.0481(4) Uani 1 1 d . . . c12 c 0.17137(13) 1.11594(14) 0.34873(11) 0.0405(3) Uani 1 1 d . . . f1 f 0.60794(9) 0.70956(8) 0.38782(9) 0.0510(3) Uani 1 1 d . . . f2 f 0.82026(10) 0.67803(8) 0.38855(9) 0.0546(3) Uani 1 1 d . . . f3 f 0.96017(9) 0.84721(10) 0.39626(9) 0.0588(3) Uani 1 1 d . . . f4 f 0.88299(10) 1.05047(10) 0.40504(10) 0.0620(3) Uani 1 1 d . . . f5 f 0.67293(10) 1.08314(8) 0.40864(9) 0.0541(3) Uani 1 1 d . . . f6 f 0.45853(9) 1.21701(9) 0.39979(9) 0.0574(3) Uani 1 1 d . . . f7 f 0.33920(13) 1.40236(10) 0.37632(11) 0.0752(4) Uani 1 1 d . . . f8 f 0.10799(13) 1.40005(11) 0.33506(11) 0.0790(4) Uani 1 1 d . . . f9 f -0.00331(10) 1.20872(11) 0.31459(11) 0.0724(4) Uani 1 1 d . . . f10 f 0.11431(9) 1.02345(10) 0.34221(9) 0.0553(3) Uani 1 1 d . . . n1 n 0.30329(11) 0.85751(10) 0.22977(10) 0.0357(3) Uani 1 1 d . . . c13 c 0.29846(18) 0.74881(15) 0.27422(15) 0.0487(4) Uani 1 1 d . . . c14 c 0.2680(3) 0.7532(2) 0.36697(18) 0.0667(6) Uani 1 1 d . . . c15 c 0.37604(15) 0.85439(14) 0.16781(14) 0.0424(3) Uani 1 1 d . . . c16 c 0.3961(2) 0.9638(2) 0.1340(2) 0.0610(5) Uani 1 1 d . . . c17 c 0.18457(15) 0.90553(16) 0.17078(14) 0.0457(4) Uani 1 1 d . . . c18 c 0.11786(19) 0.8573(2) 0.06376(16) 0.0625(5) Uani 1 1 d . . . h1 h 0.3372(16) 0.8946(15) 0.2779(15) 0.039(5) Uiso 1 1 d . . . h13a h 0.2452(18) 0.7065(16) 0.2182(17) 0.050(5) Uiso 1 1 d . . . h13b h 0.375(2) 0.7219(19) 0.295(2) 0.072(7) Uiso 1 1 d . . . h14a h 0.322(3) 0.789(2) 0.420(3) 0.097(10) Uiso 1 1 d . . . h14b h 0.274(2) 0.676(2) 0.397(2) 0.083(8) Uiso 1 1 d . . . h14c h 0.193(3) 0.778(2) 0.348(2) 0.082(9) Uiso 1 1 d . . . h15a h 0.4465(18) 0.8201(17) 0.2132(15) 0.051(5) Uiso 1 1 d . . . h15b h 0.3363(18) 0.8030(16) 0.1086(16) 0.046(5) Uiso 1 1 d . . . h16a h 0.325(3) 0.9970(17) 0.085(2) 0.067(7) Uiso 1 1 d . . . h16b h 0.437(3) 1.013(2) 0.197(2) 0.082(9) Uiso 1 1 d . . . h16c h 0.444(2) 0.958(2) 0.102(2) 0.081(7) Uiso 1 1 d . . . h17a h 0.1422(17) 0.8928(16) 0.2127(15) 0.053(5) Uiso 1 1 d . . . h17b h 0.197(2) 0.9778(18) 0.1655(17) 0.053(6) Uiso 1 1 d . . . h18a h 0.153(2) 0.8764(19) 0.0155(19) 0.067(6) Uiso 1 1 d . . . h18b h 0.041(3) 0.890(2) 0.042(2) 0.086(8) Uiso 1 1 d . . . h18c h 0.115(3) 0.785(3) 0.068(3) 0.100(11) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_u_11 _atom_site_aniso_u_22 _atom_site_aniso_u_33 _atom_site_aniso_u_23 _atom_site_aniso_u_13 _atom_site_aniso_u_12 cu1 0.02826(14) 0.03136(15) 0.03129(14) -0.00594(9) 0.01020(10) -0.00066(9) o1 0.0347(5) 0.0459(6) 0.0415(6) -0.0141(5) 0.0141(4) 0.0012(5) o2 0.0332(5) 0.0454(6) 0.0386(6) -0.0103(5) 0.0067(4) 0.0049(5) c1 0.0370(7) 0.0379(8) 0.0274(6) -0.0047(5) 0.0103(6) 0.0035(6) c2 0.0409(8) 0.0353(8) 0.0325(7) -0.0064(6) 0.0121(6) -0.0003(6) c3 0.0435(8) 0.0389(8) 0.0331(7) -0.0050(6) 0.0120(6) 0.0103(6) c4 0.0365(8) 0.0542(10) 0.0366(7) -0.0004(7) 0.0157(6) 0.0069(7) c5 0.0456(9) 0.0416(8) 0.0394(8) 0.0037(7) 0.0181(7) -0.0029(7) c6 0.0458(9) 0.0335(8) 0.0366(8) 0.0002(6) 0.0165(7) 0.0056(6) c7 0.0315(7) 0.0463(8) 0.0279(6) -0.0029(6) 0.0094(5) 0.0044(6) c8 0.0357(8) 0.0522(10) 0.0383(8) 0.0053(7) 0.0157(6) 0.0018(7) c9 0.0571(10) 0.0467(10) 0.0466(9) 0.0089(7) 0.0229(8) 0.0014(8) c10 0.0559(11) 0.0558(11) 0.0478(10) 0.0127(8) 0.0228(8) 0.0229(9) c11 0.0356(8) 0.0656(12) 0.0425(8) 0.0026(8) 0.0153(7) 0.0128(8) c12 0.0333(7) 0.0522(9) 0.0339(7) -0.0042(6) 0.0117(6) 0.0009(7) f1 0.0495(6) 0.0370(5) 0.0630(6) -0.0124(4) 0.0197(5) -0.0071(4) f2 0.0550(6) 0.0419(5) 0.0622(6) -0.0102(5) 0.0193(5) 0.0149(5) f3 0.0418(5) 0.0760(8) 0.0620(6) -0.0024(5) 0.0249(5) 0.0079(5) f4 0.0585(7) 0.0528(7) 0.0799(8) 0.0094(6) 0.0339(6) -0.0081(5) f5 0.0659(7) 0.0320(5) 0.0670(6) 0.0022(4) 0.0301(5) 0.0081(4) f6 0.0391(5) 0.0660(7) 0.0701(7) 0.0042(5) 0.0254(5) -0.0056(5) f7 0.0875(9) 0.0475(7) 0.0947(9) 0.0143(6) 0.0415(8) -0.0044(6) f8 0.0856(9) 0.0631(8) 0.0898(9) 0.0174(7) 0.0377(7) 0.0371(7) f9 0.0370(6) 0.0938(10) 0.0858(9) -0.0013(7) 0.0249(6) 0.0181(6) f10 0.0387(5) 0.0611(6) 0.0640(7) -0.0154(5) 0.0190(5) -0.0109(5) n1 0.0380(7) 0.0332(6) 0.0330(6) -0.0083(5) 0.0118(5) -0.0069(5) c13 0.0549(10) 0.0399(9) 0.0473(9) 0.0009(7) 0.0169(8) -0.0077(8) c14 0.0780(16) 0.0724(15) 0.0488(11) 0.0002(10) 0.0251(11) -0.0270(13) c15 0.0417(8) 0.0442(9) 0.0434(8) -0.0026(7) 0.0196(7) 0.0011(7) c16 0.0596(12) 0.0595(12) 0.0730(14) 0.0108(11) 0.0365(12) -0.0045(10) c17 0.0424(9) 0.0459(10) 0.0490(9) -0.0022(7) 0.0192(7) 0.0035(7) c18 0.0444(11) 0.0841(17) 0.0470(10) -0.0027(10) 0.0067(8) -0.0046(10) _geom_special_details ; all esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag cu1 o1 1.9195(10) . ? cu1 o1 1.9195(10) 3_676 ? cu1 o2 1.9290(11) . ? cu1 o2 1.9290(11) 3_676 ? o1 c1 1.3141(18) . ? o2 c7 1.3128(19) . ? c1 c6 1.393(2) . ? c1 c2 1.399(2) . ? c2 f1 1.3449(18) . ? c2 c3 1.378(2) . ? c3 f2 1.3463(17) . ? c3 c4 1.368(2) . ? c4 f3 1.3444(17) . ? c4 c5 1.378(2) . ? c5 f4 1.334(2) . ? c5 c6 1.382(2) . ? c6 f5 1.3482(17) . ? c7 c8 1.392(2) . ? c7 c12 1.405(2) . ? c8 f6 1.3542(18) . ? c8 c9 1.372(2) . ? c9 f7 1.339(2) . ? c9 c10 1.385(3) . ? c10 f8 1.343(2) . ? c10 c11 1.362(3) . ? c11 f9 1.344(2) . ? c11 c12 1.374(2) . ? c12 f10 1.340(2) . ? n1 c15 1.4965(19) . ? n1 c17 1.499(2) . ? n1 c13 1.502(2) . ? n1 h1 0.78(2) . ? c13 c14 1.498(3) . ? c13 h13a 0.95(2) . ? c13 h13b 0.95(3) . ? c14 h14a 0.89(3) . ? c14 h14b 1.04(3) . ? c14 h14c 0.92(3) . ? c15 c16 1.498(3) . ? c15 h15a 0.95(2) . ? c15 h15b 1.00(2) . ? c16 h16a 0.96(3) . ? c16 h16b 1.02(3) . ? c16 h16c 0.88(3) . ? c17 c18 1.508(3) . ? c17 h17a 0.95(2) . ? c17 h17b 0.92(2) . ? c18 h18a 0.98(2) . ? c18 h18b 0.97(3) . ? c18 h18c 0.90(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag o1 cu1 o1 180.0 . 3_676 ? o1 cu1 o2 84.73(5) . . ? o1 cu1 o2 95.27(5) 3_676 . ? o1 cu1 o2 95.27(5) . 3_676 ? o1 cu1 o2 84.73(5) 3_676 3_676 ? o2 cu1 o2 180.0 . 3_676 ? c1 o1 cu1 125.13(9) . . ? c7 o2 cu1 122.83(9) . . ? o1 c1 c6 124.01(14) . . ? o1 c1 c2 121.31(14) . . ? c6 c1 c2 114.68(13) . . ? f1 c2 c3 118.59(13) . . ? f1 c2 c1 118.72(14) . . ? c3 c2 c1 122.65(14) . . ? f2 c3 c4 119.59(14) . . ? f2 c3 c2 119.70(15) . . ? c4 c3 c2 120.72(14) . . ? f3 c4 c3 120.58(15) . . ? f3 c4 c5 120.58(16) . . ? c3 c4 c5 118.83(14) . . ? f4 c5 c4 120.11(15) . . ? f4 c5 c6 120.02(16) . . ? c4 c5 c6 119.88(15) . . ? f5 c6 c5 118.25(15) . . ? f5 c6 c1 118.53(14) . . ? c5 c6 c1 123.19(15) . . ? o2 c7 c8 123.64(14) . . ? o2 c7 c12 121.68(15) . . ? c8 c7 c12 114.67(14) . . ? f6 c8 c9 118.11(16) . . ? f6 c8 c7 118.27(14) . . ? c9 c8 c7 123.58(15) . . ? f7 c9 c8 120.87(17) . . ? f7 c9 c10 119.53(17) . . ? c8 c9 c10 119.60(17) . . ? f8 c10 c11 121.21(18) . . ? f8 c10 c9 119.99(19) . . ? c11 c10 c9 118.80(16) . . ? f9 c11 c10 119.38(16) . . ? f9 c11 c12 119.45(17) . . ? c10 c11 c12 121.17(16) . . ? f10 c12 c11 118.82(14) . . ? f10 c12 c7 119.02(15) . . ? c11 c12 c7 122.13(16) . . ? c15 n1 c17 113.32(13) . . ? c15 n1 c13 110.79(13) . . ? c17 n1 c13 112.82(14) . . ? c15 n1 h1 105.6(13) . . ? c17 n1 h1 107.7(14) . . ? c13 n1 h1 106.0(13) . . ? c14 c13 n1 113.23(18) . . ? c14 c13 h13a 113.0(12) . . ? n1 c13 h13a 106.9(12) . . ? c14 c13 h13b 109.7(16) . . ? n1 c13 h13b 103.7(15) . . ? h13a c13 h13b 109.8(19) . . ? c13 c14 h14a 111.7(19) . . ? c13 c14 h14b 108.3(14) . . ? h14a c14 h14b 103(2) . . ? c13 c14 h14c 111.0(18) . . ? h14a c14 h14c 114(3) . . ? h14b c14 h14c 109(2) . . ? n1 c15 c16 112.44(15) . . ? n1 c15 h15a 104.2(12) . . ? c16 c15 h15a 112.9(12) . . ? n1 c15 h15b 106.4(11) . . ? c16 c15 h15b 114.3(11) . . ? h15a c15 h15b 106.0(16) . . ? c15 c16 h16a 112.9(14) . . ? c15 c16 h16b 111.4(16) . . ? h16a c16 h16b 110(2) . . ? c15 c16 h16c 108.4(19) . . ? h16a c16 h16c 107(2) . . ? h16b c16 h16c 106(2) . . ? n1 c17 c18 114.11(16) . . ? n1 c17 h17a 105.8(12) . . ? c18 c17 h17a 108.9(12) . . ? n1 c17 h17b 105.5(14) . . ? c18 c17 h17b 110.6(14) . . ? h17a c17 h17b 111.8(18) . . ? c17 c18 h18a 111.4(14) . . ? c17 c18 h18b 102.6(16) . . ? h18a c18 h18b 111(2) . . ? c17 c18 h18c 111(2) . . ? h18a c18 h18c 109(3) . . ? h18b c18 h18c 112(3) . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.495 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.064 #===end