Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-κ<i>S</i>)nickel(II) nitrate
Asif, Iram; Mahmood, Rashid; Stoeckli-Evans, Helen; Mateen, Muhammad; Ahmad, Saeed; Acta Crystallographica Section E 66 (2010) m1393–m1394; doi:10.1107/S1600536810040031

data_2228079
_publ_section_title
;
 Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)nickel(II)
 nitrate
;
_journal_coeditor_code           WM2412
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_page_last               m1394
_journal_paper_doi               10.1107/S1600536810040031
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C3 H8 N2 S)6] (N O3)2'
_chemical_formula_moiety         'C18 H48 N12 Ni S6 2+, 2(N O3 -)'
_chemical_formula_sum            'C18 H48 N14 Ni O6 S6'
_chemical_formula_weight         807.77
_chemical_name_systematic
;
Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)nickel(II) dinitrate
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.7166(10)
_cell_length_b                   13.7166(10)
_cell_length_c                   35.332(3)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.87
_cell_volume                     5756.9(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32  (Stoe & Cie, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            3491
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS; Spek, 2009)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                851
_reflns_number_total             1199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2228079
_cod_database_fobs_code          2228079