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_4109636
_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            'C324 H270 Cd33 S60'
_chemical_formula_weight         9796.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 127.7400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   62.8179(7)
_cell_length_b                   20.1911(2)
_cell_length_c                   41.4214(5)
_cell_measurement_temperature    273(2)
_cell_volume                     41546.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            86051
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.991
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             19032
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       0.000242(13)
_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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          13.521
_refine_ls_shift/su_mean         0.165
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                13557
_reflns_number_total             21992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072274tsi20070530_053111.cif
_cod_data_source_block           CMF-3
_cod_original_cell_volume        41546.3(8)
_cod_database_code               4109636