Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ<i>O</i>^1^}bis(thiocyanato-κ<i>N</i>)zinc(II)
Li, Hua-Qiong; Xian, Hui-Duo; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 64 (2008) m1495–; doi:10.1107/S1600536808035368

data_2220038
_publ_section_title
Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-\k<i>O</i>^1^}bis(thiocyanato-\k<i>N</i>)zinc(II)
_journal_coeditor_code           AT2651
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_paper_doi               10.1107/S1600536808035368
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (N C S)2 (C15 H15 N O2)2]'
_chemical_formula_moiety         'C32 H30 N4 O4 S2 Zn'
_chemical_formula_sum            'C32 H30 N4 O4 S2 Zn'
_chemical_formula_weight         664.13
_chemical_name_systematic
;
Bis{6-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-
\k<i>O</i>^1^}bis(thiocyanato-\k<i>N</i>)zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.7830(10)
_cell_angle_beta                 99.4450(10)
_cell_angle_gamma                94.1730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3830(2)
_cell_length_b                   11.7146(2)
_cell_length_c                   15.7328(3)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.39
_cell_volume                     1610.41(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .233
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .066
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3679
_reflns_number_total             5672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2651.cif
_cod_data_source_block           I
_cod_database_code               2220038
_cod_database_fobs_code          2220038