A novel symmetric TTF-pyridyl thiolato zinc complex: synthesis, characterization and crystal structure analysis.
Okuno, Ryota; Yamaguchi, Minayo; Fujiwara, Hideki; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4912–4916; doi:10.1039/c7dt00468k

data_7042496
_publ_section_title
;
 A novel symmetric TTF-pyridyl thiolato zinc complex: synthesis,
 characterization and crystal structure analysis.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4912
_journal_page_last               4916
_journal_paper_doi               10.1039/c7dt00468k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C26 H20 N2 S14 Zn'
_chemical_formula_sum            'C26 H20 N2 S14 Zn'
_chemical_formula_weight         874.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_update_record
;
2017-03-07 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.192(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   44.097(7)
_cell_length_b                   5.1503(7)
_cell_length_c                   14.964(2)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.78
_cell_volume                     3363.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         2.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2577
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    0.8911    3.5109    -1.7745
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                2577
_reflns_number_total             4217
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            c7dt00468k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7042496.cif.'
_cod_original_cell_volume        3363.9(9)
_cod_database_code               7042496