(<i>p</i>-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II)
Görls, Helmar; Günther, Wolfgang; Johannes Notni; Anders, Ernst; Acta Crystallographica Section E 63 (2007) m2545–m2545; doi:10.1107/S160053680704439X

data_2215382
_publ_section_title
(<i>p</i>-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II)
_journal_coeditor_code           BT2507
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2545
_journal_page_last               m2545
_journal_paper_doi               10.1107/S160053680704439X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C30 H28 B N6) (C7 H7 S)]'
_chemical_formula_moiety         'C37 H35 B N6 S Zn'
_chemical_formula_sum            'C37 H35 B N6 S Zn'
_chemical_formula_weight         671.95
_chemical_name_systematic
(<i>p</i>-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2448(7)
_cell_length_b                   12.3442(3)
_cell_length_c                   17.3988(7)
_cell_measurement_temperature    183(2)
_cell_volume                     3416.8(2)
_computing_cell_refinement       'DENZO (Otwinowski  & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski  & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13913
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4579
_reflns_number_total             7635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2507.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215382
_cod_database_fobs_code          2215382