Self-Assembly of Metal Boron Imidazolate Cages
Zhang, De-Xiang; Zhang, Hai-Xia; Li, Hong-Yan; Wen, Tian; Zhang, Jian; Crystal Growth & Design 15 (2015) 2433–; doi:10.1021/acs.cgd.5b00210

data_4513145
_publ_section_title
;
 Self-Assembly of Metal Boron Imidazolate Cages
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2433
_journal_paper_doi               10.1021/acs.cgd.5b00210
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C72 H72 B8 Cu6 I3 N48'
_chemical_formula_weight         2458.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.1157(5)
_cell_length_b                   20.1157(5)
_cell_length_c                   59.6452(18)
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.55
_cell_volume                     20901.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            13363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7278
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                3500
_reflns_number_total             6000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00210_si_002.cif
_cod_data_source_block           BIF-33
_cod_original_cell_volume        20901.4(10)
_cod_original_sg_symbol_H-M      R3C
_cod_database_code               4513145