[Fe2(C10O8H2)]: an antiferromagnetic 3D iron(II) carboxylate built from ferromagnetic edge-sharing octahedral chains (MIL-62).
Sanselme, M.; Grenèche, J M; Riou-Cavellec, M; Férey, G; Chemical communications (Cambridge, England)  (2002) 2172–2173; doi:10.1039/b206141d

data_7125569
_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