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_4307188
_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 Ga O7.75'
_chemical_formula_weight         242.29
_chemical_name_common            'gallium 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                   11.540(8)
_cell_length_b                   11.540(8)
_cell_length_c                   11.540(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1536.8(18)
_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 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4923
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.53
_diffrn_standards_interval_count '15 Sec'
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0040(5)
_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   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         376
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0328P)^2^+5.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                270
_reflns_number_total             376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0617240si20060912_043938.cif
_cod_data_source_block           3
_cod_original_cell_volume        1537.0(19)
_cod_original_formula_sum        'C3.75 H3.50 Ga O7.75'
_cod_database_code               4307188