Architecture of Hydrogen-Bonded Three-Dimensional NbO Net Based on Hydrogen Carbonate or Trimesic Acid Using a Hydrophobic, Predesigned, Cubic Cation [Co(H2O)6⊂Co8L12] as a Template
Cao, Man-Li; Mo, Hao-Jun; Ye, Bao-Hui; Crystal Growth & Design 9 (2009) 546–; doi:10.1021/cg800852d

data_4509100
_publ_section_title
;
 Architecture of Hydrogen-Bonded Three-Dimensional NbO Net Based on
 Hydrogen Carbonate or Trimesic Acid Using a Hydrophobic, Predesigned,
 Cubic Cation [Co(H2O)6&#x2282;Co8L12] as a Template
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              546
_journal_paper_doi               10.1021/cg800852d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C162 H174 Co9 N72 O48'
_chemical_formula_weight         4428.10
_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            2
_cell_length_a                   21.3548(17)
_cell_length_b                   21.3548(17)
_cell_length_c                   21.3548(17)
_cell_measurement_reflns_used    1734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      1.35
_cell_volume                     9738.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9596
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4554
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+22.6733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                1277
_reflns_number_total             1734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800852dsup2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               4509100