New Semiconducting Coordination Polymers from Zinc Sulfide Clusters and Chains
Ziyi Chen; Daibing Luo; Maoping Kang; Zhien Lin; Inorganic Chemistry 50 (2011) 4674–4676; doi:10.1021/ic2004003

data_4325257
_publ_section_title
;
 New Semiconducting Coordination Polymers from Zinc Sulfide Clusters and
 Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4674
_journal_page_last               4676
_journal_paper_doi               10.1021/ic2004003
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C94 H78 N2 S15 Zn8'
_chemical_formula_weight         2239.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.772(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3685(4)
_cell_length_b                   25.7159(6)
_cell_length_c                   14.7774(6)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2993
_cell_measurement_theta_min      2.8540
_cell_volume                     4864.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.033(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                8542
_reflns_number_total             12884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004003_si_002.cif
_cod_data_source_block           1b
_cod_database_code               4325257