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_4325255
_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_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                 106.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3740(4)
_cell_length_b                   25.7135(6)
_cell_length_c                   14.7678(5)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2662
_cell_measurement_theta_min      2.8537
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20601
_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  0.85186
_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          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         15007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.239
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+11.1425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                9530
_reflns_number_total             15007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004003_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4864.1(2)
_cod_database_code               4325255