(Anilino{(<i>Z</i>)-2-[(<i>E</i>)-5-bromo-3-methoxy-2-oxidobenzylidene]hydrazin-1-ylidene-κ^2^<i>O</i>^2^,<i>N</i>^2^}methanethiolato-κ<i>S</i>)(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Jacob, Jinsa Mary; Prathapachandra Kurup, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1089–; doi:10.1107/S1600536812031777

data_2236031
_publ_section_title
;
 (Anilino{(<i>Z</i>)-2-[(<i>E</i>)-5-bromo-3-methoxy-2-oxidobenzylidene]hydrazin-1-ylidene-\k^2^<i>O</i>^2^,<i>N</i>^2^}methanethiolato-\k<i>S</i>)(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           XU5589
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1089
_journal_paper_doi               10.1107/S1600536812031777
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C15 H12 Br N3 O2 S) (C12 H12 N2)], C3 H7 N O'
_chemical_formula_moiety         'C27 H24 Br N5 O2 S Zn, C3 H7 N O'
_chemical_formula_sum            'C30 H31 Br N6 O3 S Zn'
_chemical_formula_weight         700.95
_chemical_name_systematic
;
(Anilino{(<i>Z</i>)-2-[(<i>E</i>)-5-bromo-3-methoxy-2-
oxidobenzylidene]hydrazin-1-ylidene-\k^2^<i>O</i>^2^,<i>N</i>^2^}
methanethiolato-\k<i>S</i>)(4,4'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')zinc <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 131.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2674(3)
_cell_length_b                   12.2422(3)
_cell_length_c                   22.3402(5)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3102
_cell_measurement_theta_min      2.4742
_cell_volume                     3130.91(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52133
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.6132
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.637
_refine_ls_abs_structure_details 'Flack (1983), 6722 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         14238
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+9.8130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                9143
_reflns_number_total             14238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5589.cif
_cod_data_source_block           I
_cod_original_cell_volume        3130.90(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236031
_cod_database_fobs_code          2236031