Three-Dimensional Open Framework Built from Cu-S Icosahedral Clusters and Its Photocatalytic Property
Zhenyu Zhang; Jian Zhang; Tao Wu; Xianhui Bu; Pingyun Feng; Journal of the American Chemical Society 130 (2008) 15238–15239; doi:10.1021/ja805449p

data_4108675
_publ_section_title
;
 Three-Dimensional Open Framework Built from Cu-S Icosahedral Clusters and
 Its Photocatalytic Property
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15238
_journal_page_last               15239
_journal_paper_doi               10.1021/ja805449p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C4 Cu8 Ge5 N8 S16'
_chemical_formula_weight         1544.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.55170(10)
_cell_length_b                   11.55170(10)
_cell_length_c                   17.5999(4)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.31
_cell_volume                     2348.56(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7661
_diffrn_reflns_theta_full        21.88
_diffrn_reflns_theta_max         21.88
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    7.413
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_F_000             1456
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+17.1112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                671
_reflns_number_total             831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805449p_si_001.cif
_cod_data_source_block           b
_cod_database_code               4108675