#------------------------------------------------------------------------------ #$Date: 2019-11-28 15:36:48 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244047 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125569.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125569 loop_ _publ_author_name 'Sanselme, M.' 'Gren\`eche, J M' 'Riou-Cavellec, M' 'F\'erey, G' _publ_section_title ; [Fe2(C10O8H2)]: an antiferromagnetic 3D iron(II) carboxylate built from ferromagnetic edge-sharing octahedral chains (MIL-62). ; _journal_issue 18 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2172 _journal_page_last 2173 _journal_paper_doi 10.1039/b206141d _journal_year 2002 _chemical_formula_sum 'C2.5 H0.5 Fe0.5 O2' _chemical_formula_weight 90.45 _chemical_name_common MIL-62 _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 115.863(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 6.2378(7) _cell_length_b 17.589(2) _cell_length_c 4.6039(5) _cell_measurement_temperature 293(2) _cell_volume 454.53(9) _computing_molecular_graphics 'DIAMOND (Version 2.1)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'SMART CCD diffractometer' _diffrn_measurement_method 'scan omega' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0298 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1585 _diffrn_reflns_theta_max 29.53 _diffrn_reflns_theta_min 2.32 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 3.237 _exptl_absorpt_correction_T_max 0.80 _exptl_absorpt_correction_T_min 0.61 _exptl_absorpt_correction_type SADABS _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.644 _exptl_crystal_density_meas 2.66(1) _exptl_crystal_density_method 'He pycnometer' _exptl_crystal_description platelet _exptl_crystal_F_000 356 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.622 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.114 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.037 _refine_ls_goodness_of_fit_obs 1.040 _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 612 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_restrained_S_obs 1.040 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_obs 0.0291 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.8172P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0804 _refine_ls_wR_factor_obs 0.0768 _reflns_number_observed 560 _reflns_number_total 612 _reflns_observed_criterion >2sigma(I) _cod_data_source_file b206141d.txt _cod_data_source_block mor570i _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.8172P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.8172P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 454.54(9) _cod_original_sg_symbol_H-M C2/m _cod_original_formula_sum 'C2.50 H0.50 Fe0.50 O2' _cod_database_code 7125569 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 Fe1 0.0128(3) 0.0104(3) 0.0106(3) 0.000 0.0026(2) 0.000 O1 0.0163(8) 0.0099(7) 0.0145(8) -0.0012(6) 0.0060(7) 0.0008(6) O2 0.0212(9) 0.0147(8) 0.0104(8) 0.0016(6) 0.0046(7) 0.0043(7) C1 0.0145(14) 0.0125(14) 0.0088(13) 0.000 0.0020(11) 0.000 C2 0.0097(9) 0.0106(9) 0.0124(10) 0.0010(7) 0.0037(8) 0.0003(8) C3 0.0134(9) 0.0088(9) 0.0109(10) 0.0004(8) 0.0049(9) 0.0000(8) 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags Fe1 Fe 0.0000 0.20939(2) 0.0000 0.0122(2) Uani 1 d S O1 O 0.2377(3) 0.30146(9) 0.2076(4) 0.0138(4) Uani 1 d . O2 O 0.2073(3) 0.13349(10) 0.3486(4) 0.0163(4) Uani 1 d . C1 C 0.3250(6) 0.0000 0.6880(8) 0.0130(6) Uani 1 d S H1 H 0.2076(6) 0.0000 0.4760(8) 0.016 Uiso 1 calc SR C2 C 0.2882(4) 0.13913(12) 0.6488(5) 0.0113(4) Uani 1 d . C3 C 0.4095(4) 0.06982(12) 0.8406(5) 0.0112(4) Uani 1 d . 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2 Fe1 O2 98.93(10) 2 . O2 Fe1 O1 157.89(7) 2 . O2 Fe1 O1 93.79(7) . . O2 Fe1 O1 93.79(7) 2 2 O2 Fe1 O1 157.89(7) . 2 O1 Fe1 O1 80.43(9) . 2 O2 Fe1 O1 87.11(6) 2 8_455 O2 Fe1 O1 86.52(6) . 8_455 O1 Fe1 O1 111.77(6) . 8_455 O1 Fe1 O1 76.09(7) 2 8_455 O2 Fe1 O1 86.52(6) 2 7 O2 Fe1 O1 87.11(6) . 7 O1 Fe1 O1 76.09(7) . 7 O1 Fe1 O1 111.77(6) 2 7 O1 Fe1 O1 170.20(8) 8_455 7 C2 O1 Fe1 129.31(15) 7_556 . C2 O1 Fe1 124.74(14) 7_556 7 Fe1 O1 Fe1 103.91(7) . 7 C2 O2 Fe1 128.6(2) . . C3 C1 C3 122.8(3) 6 . C3 C1 H1 118.61(14) 6 . C3 C1 H1 118.61(14) . . O2 C2 O1 123.5(2) . 7_556 O2 C2 C3 116.2(2) . . O1 C2 C3 120.2(2) 7_556 . C1 C3 C3 118.60(14) . 2_657 C1 C3 C2 115.7(2) . . C3 C3 C2 125.59(11) 2_657 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 O2 2.054(2) 2 Fe1 O2 2.054(2) . Fe1 O1 2.121(2) . Fe1 O1 2.121(2) 2 Fe1 O1 2.234(2) 8_455 Fe1 O1 2.234(2) 7 O1 C2 1.284(3) 7_556 O1 Fe1 2.234(2) 7 O2 C2 1.252(3) . C1 C3 1.399(3) 6 C1 C3 1.399(3) . C1 H1 0.93 . C2 O1 1.284(3) 7_556 C2 C3 1.502(3) . C3 C3 1.408(4) 2_657