#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307186.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_4307186
loop_
_publ_author_name
'Yun-Qi Tian'
'Yu-Ming Zhao'
'Hai-Jun Xu'
'Cheng-Yu Chi'
_publ_section_title
;
CO2 Template Synthesis of Metal Formates with a ReO3 Net
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1612
_journal_page_last               1616
_journal_paper_doi               10.1021/ic0617240
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C3.75 H3.5 Fe O7.75'
_chemical_formula_weight         228.42
_chemical_name_common            'ferric formate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7697(11)
_cell_length_b                   11.7697(11)
_cell_length_c                   11.7697(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1630.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4725
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.46
_diffrn_standards_interval_time  '15 Sec'
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.7076
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            'pale greenish'
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0037(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+42.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                353
_reflns_number_total             384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0617240si20060912_043853.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C3.75 H3.50 Fe O7.75'
_cod_database_code               4307186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
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
Fe1 Fe 0.2500 0.2500 0.2500 0.0122(6) Uani 1 6 d S . .
O1 O 0.2009(4) 0.2910(4) 0.0936(3) 0.0289(11) Uani 1 1 d . . .
C1 C 0.2421(7) 0.2642(7) 0.0000 0.0226(16) Uani 1 2 d S . .
H1A H 0.3085 0.2213 0.0000 0.027 Uiso 1 2 calc SR . .
O2 O 0.5000 0.1005(9) 0.0000 0.160(15) Uani 1 4 d SD . .
C2 C 0.5000 0.0000 0.0000 0.20(6) Uani 1 8 d SD . .
O1W O 0.0000 0.0000 0.0000 0.45(13) Uiso 1 24 d S . .
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 0.0122(6) 0.0122(6) 0.0122(6) 0.0003(3) 0.0003(3) 0.0003(3)
O1 0.032(2) 0.038(2) 0.0166(18) 0.0006(16) 0.0010(16) 0.0089(18)
C1 0.028(4) 0.026(4) 0.014(3) 0.000 0.000 0.013(3)
O2 0.083(17) 0.26(5) 0.14(2) 0.000 0.000 0.000
C2 0.13(6) 0.14(7) 0.34(18) 0.000 0.000 0.000
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
_geom_angle_publ_flag
O1 Fe1 O1 180.0(3) 45 9 ?
O1 Fe1 O1 91.5(2) 45 37 ?
O1 Fe1 O1 88.5(2) 9 37 ?
O1 Fe1 O1 88.5(2) 45 5 ?
O1 Fe1 O1 91.5(2) 9 5 ?
O1 Fe1 O1 88.5(2) 37 5 ?
O1 Fe1 O1 91.5(2) 45 41 ?
O1 Fe1 O1 88.5(2) 9 41 ?
O1 Fe1 O1 91.5(2) 37 41 ?
O1 Fe1 O1 180.00(9) 5 41 ?
O1 Fe1 O1 88.5(2) 45 . ?
O1 Fe1 O1 91.5(2) 9 . ?
O1 Fe1 O1 180.0 37 . ?
O1 Fe1 O1 91.5(2) 5 . ?
O1 Fe1 O1 88.5(2) 41 . ?
C1 O1 Fe1 130.1(4) . . ?
O1 C1 O1 124.6(7) 26 . ?
O2 C2 O2 180.0 . 25_655 ?
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
Fe1 O1 1.989(4) 45 ?
Fe1 O1 1.989(4) 9 ?
Fe1 O1 1.989(4) 37 ?
Fe1 O1 1.989(4) 5 ?
Fe1 O1 1.989(4) 41 ?
Fe1 O1 1.989(4) . ?
O1 C1 1.244(5) . ?
C1 O1 1.244(5) 26 ?
O2 C2 1.182(10) . ?
C2 O2 1.182(10) 25_655 ?
