Hexakis(dimethyl sulfoxide)nickel(II) dinitrate dimethyl sulfoxide disolvate
Blake, Alexander J.; Felloni, Marina; Hubberstey, Peter; Schröder, Martin; Wilson, Claire; Acta Crystallographica Section E 57 (2001) m556–m557; doi:10.1107/S1600536801016403

data_2200691
_publ_section_title
;
 Hexakis(dimethyl sulfoxide)nickel(II) dinitrate dimethyl sulfoxide
 disolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m556
_journal_page_last               m557
_journal_paper_doi               10.1107/S1600536801016403
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C2 H6 O S)6] (N O3)2, 2C2 H6 O S'
_chemical_formula_moiety         'C12 H36 Ni O6 S6 2+, 2N O3 -, 2C2 H6 O S'
_chemical_formula_sum            'C16 H48 N2 Ni O14 S8'
_chemical_formula_weight         807.75
_chemical_name_common            '[Ni(II)(DMSO)6][2(NO3)][2(DMSO)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.9540(10)
_cell_angle_beta                 70.2820(10)
_cell_angle_gamma                87.414(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6907(9)
_cell_length_b                   10.3119(10)
_cell_length_c                   11.2549(11)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.85
_cell_volume                     944.14(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996) and SHELXTL'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .958
_diffrn_measured_fraction_theta_max .876
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8316
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  .769
_exptl_absorpt_correction_T_min  .703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             426
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .26
_refine_diff_density_max         .46
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          .0233
_refine_ls_R_factor_gt           .0211
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.030P)^2^+0.318P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0574
_reflns_number_gt                3931
_reflns_number_total             4251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        944.1(3)
_cod_database_code               2200691
_cod_database_fobs_code          2200691