Bis(benzenethiolato)(2,2'-biquinoline)zinc(II)
Monroe, Thomas Blake; Ikonen, Anita; Maner, Jonathon A.; Jones, Daniel S.; Striplin, Durwin R.; Acta Crystallographica Section E 65 (2009) m1421–; doi:10.1107/S1600536809041336

data_2224018
_publ_section_title
;
 Bis(benzenethiolato)(2,2'-biquinoline)zinc(II)
;
_journal_coeditor_code           SU2141
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_paper_doi               10.1107/S1600536809041336
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C6 H5 S)2 (C18 H12 N2)]'
_chemical_formula_moiety         'C30 H22 N2 S2 Zn1'
_chemical_formula_sum            'C30 H22 N2 S2 Zn'
_chemical_formula_weight         539.99
_chemical_name_systematic
;
Bis(benzenethiolato)(2,2'-biquinoline)zinc(II)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.811(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.141(2)
_cell_length_b                   11.5591(8)
_cell_length_c                   12.8318(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.05
_cell_measurement_theta_min      9.77
_cell_volume                     2536.8(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i>
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4580
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 195
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Alcock, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.00076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.5756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1821
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224018
_cod_database_fobs_code          2224018