(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')(4-hydroxy-2-oxidobenzaldehyde thiosemicarbazonato-κ^3^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>)zinc(II)
Tan, Kong Wai; Ng, Chew Hee; Maah, Mohd Jamil; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m143–; doi:10.1107/S1600536808043973

data_2220923
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')(4-hydroxy-2-oxidobenzaldehyde
 thiosemicarbazonato-\k^3^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>)zinc(II)
;
_journal_coeditor_code           TK2348
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m143
_journal_paper_doi               10.1107/S1600536808043973
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C8 H7 N3 O2 S) (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H15 N5 O2 S Zn'
_chemical_formula_sum            'C18 H15 N5 O2 S Zn'
_chemical_formula_weight         430.78
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')(4-hydroxy-2-oxidobenzaldehyde
thiosemicarbazonato-\k^3^<i>O</i>^2^,<i>N</i>^1^,<i>S</i>)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 113.646(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1256(4)
_cell_length_b                   7.0478(2)
_cell_length_c                   17.6387(5)
_cell_measurement_reflns_used    3053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.3
_cell_volume                     1836.33(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.086
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15773
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.062
_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^)+(0.1071P)^2^+3.3408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.169
_refine_ls_wR_factor_ref         0.195
_reflns_number_gt                2919
_reflns_number_total             4191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2348.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220923
_cod_database_fobs_code          2220923