Bis{2-[(dimethylamino-κ<i>N</i>)methyl]benzenethiolato-κ<i>S</i>}zinc(II)
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Kleijn, Henk; van Koten, Gerard; Acta Crystallographica Section E 63 (2007) m1847–m1847; doi:10.1107/S1600536807027183

data_2214393
_publ_section_title
;
 Bis{2-[(dimethylamino-\k<i>N</i>)methyl]benzenethiolato-\k<i>S</i>}zinc(II)
;
_journal_coeditor_code           SI2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1847
_journal_page_last               m1847
_journal_paper_doi               10.1107/S1600536807027183
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C9 H12 N S)2]'
_chemical_formula_moiety         'C18 H24 N2 S2 Zn'
_chemical_formula_sum            'C18 H24 N2 S2 Zn'
_chemical_formula_weight         397.88
_chemical_name_systematic
;
Bis{2-[(dimethylamino-\kN)methyl]benzenethiolato-\kS}zinc(II)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1731(2)
_cell_length_b                   14.1431(2)
_cell_length_c                   6.48620(10)
_cell_measurement_reflns_used    10982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     933.23(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, (1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'manual editing of the SHELXL97 output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11294
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS routine of PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983), 880 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0182P)^2^+0.1166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                2001
_reflns_number_total             2143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2020.cif
_cod_data_source_block           I
_cod_database_code               2214393
_cod_database_fobs_code          2214393