Aqua(hexamethylenetetramine-κ<i>N</i>)bis(methanol)bis(thiocyanato-κ<i>N</i>)nickel(II)
Bai, Yan; Shang, Wei-Li; Zhang, Fu-Lian; Pan, Xiao-Jing; Niu, Xiao-Fang; Acta Crystallographica Section E 63 (2007) m2628–m2628; doi:10.1107/S1600536807046648

data_2215673
_publ_section_title
Aqua(hexamethylenetetramine-\k<i>N</i>)bis(methanol)bis(thiocyanato-\k<i>N</i>)nickel(II)
_journal_coeditor_code           SJ2363
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2628
_journal_page_last               m2628
_journal_paper_doi               10.1107/S1600536807046648
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (S C N)2 (C6 H14 N4) (C H4 O)2 (H2 O)]'
_chemical_formula_moiety         'C10 H22 N6 Ni O3 S2'
_chemical_formula_sum            'C10 H22 N6 Ni O3 S2'
_chemical_formula_weight         397.17
_chemical_name_systematic
;
Aqua(hexamethylenetetramine-\kN)bis(methanol)bis(thiocyanato-\kN)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.069(3)
_cell_length_b                   15.312(3)
_cell_length_c                   16.036(3)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.34
_cell_volume                     3454.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20196
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.4403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3102
_reflns_number_total             3954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2363.cif
_cod_data_source_block           I
_cod_original_cell_volume        3454.6(12)
_cod_database_code               2215673
_cod_database_fobs_code          2215673