Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato](1,10-phenanthroline)nickel(II)
Hu, Xiu-Feng; Bing, Yue; Li, Xing; Kong, Zu-Ping; Acta Crystallographica Section E 68 (2012) m348–m349; doi:10.1107/S1600536812008185

data_2233777
_publ_section_title
;
 Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato](1,10-phenanthroline)nickel(II)
;
_journal_coeditor_code           EZ2279
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m348
_journal_page_last               m349
_journal_paper_doi               10.1107/S1600536812008185
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C10 H9 N4 O2 S)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C32 H26 N10 Ni O4 S2'
_chemical_formula_sum            'C32 H26 N10 Ni O4 S2'
_chemical_formula_weight         737.46
_chemical_name_systematic
;
Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato](1,10-
phenanthroline)nickel(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.015(2)
_cell_length_b                   17.995(3)
_cell_length_c                   16.128(3)
_cell_measurement_reflns_used    4514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.17
_cell_volume                     3196.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27217
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details 'Flack (1983), 3236 Friedel pairs'
_refine_ls_abs_structure_Flack   0.236(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0454P)^2^+0.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5020
_reflns_number_total             7075
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        3196.9(10)
_cod_database_code               2233777
_cod_database_fobs_code          2233777