Bis(pyridine-κ<i>N</i>){<i>N</i>^2^,<i>N</i>^2'^-[1,1'-(pyridine-2,6-diyl)diethylidyne]benzenesulfonohydrazonato-κ^5^<i>O</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>'}nickel(II)
Yusnita, Juahir; Mohd Ali, Hapipah; Abdulla, Mahmood A.; Robinson, Ward T.; Khaledi, Hamid; Acta Crystallographica Section E 66 (2010) m129–; doi:10.1107/S1600536809055639

data_2225077
_publ_section_title
Bis(pyridine-\k<i>N</i>){<i>N</i>^2^,<i>N</i>^2'^-[1,1'-(pyridine-2,6-diyl)diethylidyne]benzenesulfonohydrazonato-\k^5^<i>O</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>'}nickel(II)
_journal_coeditor_code           OM2309
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_paper_doi               10.1107/S1600536809055639
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C21 H19 N5 O4 S2) (C5 H5 N)2]'
_chemical_formula_moiety         'C31 H29 N7 Ni O4 S2'
_chemical_formula_sum            'C31 H29 N7 Ni O4 S2'
_chemical_formula_weight         686.44
_chemical_name_systematic
;
Bis(pyridine-\k<i>N</i>){<i>N</i>^2^,<i>N</i>^2'^-[1,1'-(pyridine-2,6-
diyl)diethylidyne]benzenesulfonohydrazonato-
\k^5^<i>O</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>'}nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.823(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6029(2)
_cell_length_b                   15.8298(3)
_cell_length_c                   16.4156(3)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.48
_cell_volume                     3013.55(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, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0291P)^2^+2.4638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4815
_reflns_number_total             5308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2309.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225077
_cod_database_fobs_code          2225077