Hexakis(thiourea-κ<i>S</i>)nickel(II) nitrate: a redetermination
Monim-ul-Mehboob, Muhammad; Akkurt, Mehmet; Khan, Islam Ullah; Sharif, Shahzad; Asif, Iram; Ahmad, Saeed; Acta Crystallographica Section E 66 (2010) i57–i58; doi:10.1107/S1600536810026668

data_2226891
_publ_section_title
;
 Hexakis(thiourea-\k<i>S</i>)nickel(II) nitrate: a redetermination
;
_journal_coeditor_code           HB5527
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_page_last               i58
_journal_paper_doi               10.1107/S1600536810026668
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C H4 N2 S)6] (N O3)2'
_chemical_formula_moiety         'C6 H24 N12 Ni S6 2+, 2(N O3 -)'
_chemical_formula_sum            'C6 H24 N14 Ni O6 S6'
_chemical_formula_weight         639.50
_chemical_name_common
;
Hexakis(thiourea-\k<i>S</i>)nickel(II) nitrate
;
_chemical_name_systematic
;
Hexakis(thiourea-\k<i>S</i>)nickel(II) dinitrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 129.7240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4433(6)
_cell_length_b                   9.2398(3)
_cell_length_c                   16.3136(5)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.51
_cell_volume                     2601.96(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11568
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.7568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2542
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5527.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226891
_cod_database_fobs_code          2226891