Bis[2-({[2-(methylsulfanyl)phenyl]imino}methyl)phenolato-κ^2^<i>N</i>,<i>O</i>]zinc chloroform disolvate
Chen, Yen-Jen; Hsiao, Mon-Wei; Jheng, Nai-Yuan; Lai, Yi-Chun; Chen, Hsuan-Ying; Acta Crystallographica Section E 68 (2012) m1496–; doi:10.1107/S1600536812045473

data_2236913
_publ_section_title
;
 Bis[2-({[2-(methylsulfanyl)phenyl]imino}methyl)phenolato-\k^2^<i>N</i>,<i>O</i>]zinc
 chloroform disolvate
;
_journal_coeditor_code           HP2049
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1496
_journal_paper_doi               10.1107/S1600536812045473
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C14 H12 N O S)2], 2C H Cl3'
_chemical_formula_moiety         'C28 H24 N2 O2 S2 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C30 H26 Cl6 N2 O2 S2 Zn'
_chemical_formula_weight         788.72
_chemical_name_systematic
;
Bis[2-({[2-(methylsulfanyl)phenyl]imino}methyl)phenolato-
\k^2^<i>N</i>,<i>O</i>]zinc chloroform disolvate
;
_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'
_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                 97.309(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5673(9)
_cell_length_b                   21.5085(19)
_cell_length_c                   15.1215(14)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.835
_cell_measurement_theta_min      2.415
_cell_volume                     3409.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9547
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2494
_reflns_number_total             3345
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236913
_cod_database_fobs_code          2236913