[1-(4-Hydroxy-2-oxidobenzylidene)-4-phenylthiosemicarbazonato-κ^3^<i>N</i>,<i>O</i>,<i>S</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)‒4,4'-bipyridine (2/1)
Tan, Kong Wai; Ng, Chew Hee; Maah, Mohd Jamil; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m920–; doi:10.1107/S1600536809026245

data_2222885
_publ_section_title
;[1-(4-Hydroxy-2-oxidobenzylidene)-4-phenylthiosemicarbazonato-\k^3^<i>N</i>,<i>O</i>,<i>S</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)--4,4'-bipyridine
 (2/1)
;
_journal_coeditor_code           TK2484
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m920
_journal_paper_doi               10.1107/S1600536809026245
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'2[Zn (C14 H11 N3 O2 S) (C12 H8 N2)], C10 H8 N2'
_chemical_formula_moiety         '2(C26 H19 N5 O2 S Zn), C10 H8 N2'
_chemical_formula_sum            'C62 H46 N12 O4 S2 Zn2'
_chemical_formula_weight         1217.86
_chemical_name_systematic
;
[1-(4-Hydroxy-2-oxidobenzylidene)-4-phenylthiosemicarbazonato-
\k^3^<i>N</i>,<i>O</i>,<i>S</i>](1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II)--4,4'-bipyridine (2/1)
;
_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                 92.417(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6372(6)
_cell_length_b                   9.8376(5)
_cell_length_c                   23.2880(10)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      2.4
_cell_volume                     2663.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.089
_diffrn_reflns_av_sigmaI/netI    0.098
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14867
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.047
_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                2918
_reflns_number_total             4681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2484.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C31 H23 N6 O2 S Zn'
_cod_original_formula_weight         608.98
_cod_original_formula_moiety         'C26 H19 N5 O2 S Zn, 0.5(C10 H8 N2)'
_cod_original_formula_iupac
'[Zn (C14 H11 N3 O2 S) (C12 H8 N2)], 0.5C10 H8 N2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222885
_cod_database_fobs_code          2222885