<i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]dipyridinenickel(II) hemihydrate
Wang, Yan-Fei; Li, Fu-Xing; Peng, Yan; Chen, Zhen-Feng; Liang, Hong; Acta Crystallographica Section E 65 (2009) m1584–; doi:10.1107/S1600536809043621

data_2224389
_publ_section_title
;<i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]dipyridinenickel(II)
 hemihydrate
;
_journal_coeditor_code           PK2197
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1584
_journal_paper_doi               10.1107/S1600536809043621
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C10 H9 N4 O2 S)2 (C5 H5 N)2], 0.5H2 O'
_chemical_formula_moiety         'C30 H28 N10 Ni O4 S2, 0.5(H2 O)'
_chemical_formula_sum            'C30 H29 N10 Ni O4.5 S2'
_chemical_formula_weight         724.46
_chemical_name_systematic
;
<i>trans</i>-Bis[4-amino-<i>N</i>-(pyrimidin-2-
yl)benzenesulfonamidato]dipyridinenickel(II) hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 105.463(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.593(5)
_cell_length_b                   11.2297(13)
_cell_length_c                   14.5656(18)
_cell_measurement_reflns_used    10593
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     6241.7(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29798
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0251P)^2^+12.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5115
_reflns_number_total             5701
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2197.cif
_cod_data_source_block           I
_cod_original_cell_volume        6241.6(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H29 N10 Ni O4.50 S2'
_cod_database_code               2224389
_cod_database_fobs_code          2224389