CO2 Template Synthesis of Metal Formates with a ReO3 Net
Yun-Qi Tian; Yu-Ming Zhao; Hai-Jun Xu; Cheng-Yu Chi; Inorganic Chemistry 46 (2007) 1612–1616; doi:10.1021/ic0617240

data_4307186
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0601P)^2^+42.3210P] where P=(Fo^2^+2Fc^2^)/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