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_4307187
_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 Al O7.75'
_chemical_formula_weight         199.55
_chemical_name_common            'aluminum 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                   11.4477(6)
_cell_length_b                   11.4477(6)
_cell_length_c                   11.4477(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1500.22(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3649
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '15 sec'
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9861
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.005(3)
_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   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0994P)^2^+8.6624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                199
_reflns_number_total             234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0617240si20060912_043910.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C3.75 H3.50 Al O7.75'
_cod_database_code               4307187