Organization of Tetrahedral Chalcogenide Clusters Using a Tetrahedral Quadridentate Linker
Qichun Zhang; Xianhui Bu; Zhien Lin; Tao Wu; Pingyun Feng; Inorganic Chemistry 47 (2008) 9724–9726; doi:10.1021/ic800588q

data_4305612
_publ_section_title
;
Organization of Tetrahedral Chalcogenide Clusters Using a Tetrahedral
Quadridentate Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9724
_journal_page_last               9726
_journal_paper_doi               10.1021/ic800588q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C193 H164 Cd16 N4 O4 S30'
_chemical_formula_weight         5363.48
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.5090(10)
_cell_angle_beta                 76.6240(10)
_cell_angle_gamma                89.4980(10)
_cell_formula_units_Z            4
_cell_length_a                   24.7767(4)
_cell_length_b                   29.0550(5)
_cell_length_c                   29.9908(6)
_cell_measurement_temperature    150(2)
_cell_volume                     20766.8(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPERP'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II CCD 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            168118
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1771
_refine_ls_number_reflns         38695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          7.469
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+182.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                29149
_reflns_number_total             38695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800588q_si_002_1.cif
_cod_data_source_block           MOF-9
_cod_original_cell_volume        20766.9(6)
_cod_database_code               4305612