Chiral Semiconductor Frameworks from Cadmium Sulfide Clusters
Qichun Zhang; Xianhui Bu; Jian Zhang; Tao Wu; Pingyun Feng; Journal of the American Chemical Society 129 (2007) 8412–8413; doi:10.1021/ja072274t

data_4109635
_publ_section_title
;
 Chiral Semiconductor Frameworks from Cadmium Sulfide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8412
_journal_page_last               8413
_journal_paper_doi               10.1021/ja072274t
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C182 H182 Cd17 S30'
_chemical_formula_weight         5241.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_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            3
_cell_length_a                   27.919(2)
_cell_length_b                   27.919(2)
_cell_length_c                   30.995(5)
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      15.34
_cell_measurement_theta_min      2.23
_cell_volume                     20923(4)
_computing_cell_refinement       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.1226
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46771
_diffrn_reflns_theta_full        15.42
_diffrn_reflns_theta_max         15.42
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             7710
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.410
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(3)
_refine_ls_extinction_coef       0.064(7)
_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   1.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.943
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1516
_refine_ls_shift/su_max          0.595
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4061
_refine_ls_wR_factor_ref         0.4248
_reflns_number_gt                2666
_reflns_number_total             3062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072274tsi20070530_053052.cif
_cod_data_source_block           a
_cod_database_code               4109635