Hexaaquanickel(II) bis[(4-nitrophenylsulfanyl)acetate]
Gao, Jin-Sheng; Li, Bai-Yan; Hou, Guang-Feng; Hou, Yan-Jun; Yan, Peng-Fei; Acta Crystallographica Section E 62 (2006) m3473–m3474; doi:10.1107/S1600536806049725

data_2211365
_publ_section_title
;
 Hexaaquanickel(II) bis[(4-nitrophenylsulfanyl)acetate]
;
_journal_coeditor_code           DN2089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3473
_journal_page_last               m3474
_journal_paper_doi               10.1107/S1600536806049725
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (H2 O1)6] (C8 H6 N O4 S)2'
_chemical_formula_moiety         'H12 Ni O6 2+, 2(C8 H6 N O4 S -)'
_chemical_formula_sum            'C16 H24 N2 Ni O14 S2'
_chemical_formula_weight         591.20
_chemical_name_systematic
;
Hexaaquanicklel(II) bis[(4-nitrophenylsulfanyl)acetate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.33(3)
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                109.29(3)
_cell_formula_units_Z            1
_cell_length_a                   7.365(6)
_cell_length_b                   7.368(7)
_cell_length_c                   11.755(10)
_cell_measurement_reflns_used    4871
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      6.02
_cell_volume                     579.8(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0322
_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^)+(0.065P)^2^+0.196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2208
_reflns_number_total             2634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2089.cif
_cod_data_source_block           I
_cod_database_code               2211365
_cod_database_fobs_code          2211365