Two-dimensional assembly of tetrahedral chalcogenide clusters with tetrakis(imidazolyl)borate ligands.
Chen, Ziyi; Luo, Daibing; Luo, Xiuchao; Kang, Maoping; Lin, Zhien; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3942–3944; doi:10.1039/c2dt12043g

data_7018481
_publ_section_title
;
 Two-dimensional assembly of tetrahedral chalcogenide clusters with
 tetrakis(imidazolyl)borate ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3942
_journal_page_last               3944
_journal_paper_doi               10.1039/c2dt12043g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C162 H137 B Cd17 N8 S29'
_chemical_formula_weight         5047.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.749(2)
_cell_angle_beta                 93.328(2)
_cell_angle_gamma                117.501(2)
_cell_formula_units_Z            2
_cell_length_a                   18.8164(2)
_cell_length_b                   19.3559(2)
_cell_length_c                   30.0200(4)
_cell_measurement_reflns_used    28172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9457
_cell_measurement_theta_min      2.8430
_cell_volume                     9239.8(3)
_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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4900
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         32493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+56.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                24211
_reflns_number_total             32493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12043g.txt
_cod_data_source_block           1
_cod_original_cell_volume        9239.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018481