Bis(1,3-benzothiazole-2-thiolato)[(<i>Z</i>)-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
Khan, Islam Ullah; Şahin, Onur; Jillani, Shehzada Muhammad Sajid; Sharif, Shahzad; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) m587–m588; doi:10.1107/S1600536810015072

data_2225987
_publ_section_title
;
 Bis(1,3-benzothiazole-2-thiolato)[(<i>Z</i>)-methyl
 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
;
_journal_coeditor_code           SJ2774
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_page_last               m588
_journal_paper_doi               10.1107/S1600536810015072
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C7 H4 N S2)2 (C7 H9 N3 O3 S)]'
_chemical_formula_moiety         'C21 H17 N5 Ni O3 S5'
_chemical_formula_sum            'C21 H17 N5 Ni O3 S5'
_chemical_formula_weight         606.41
_chemical_name_systematic
;
Bis(1,3-benzothiazole-2-thiolato)[(<i>Z</i>)-methyl
2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8387(11)
_cell_length_b                   7.8701(5)
_cell_length_c                   17.9861(10)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.29
_cell_volume                     2496.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0559
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26981
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
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_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3512
_reflns_number_total             6164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2774.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225987
_cod_database_fobs_code          2225987