#------------------------------------------------------------------------------
#$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.'
'Grenèche, J M'
'Riou-Cavellec, M'
'Férey, 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/[σ²(Fo²)+(0.0515P)²+0.8172P] where P=(Fo²+2Fc²)/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
