[Ni{(CH~3~)~2~SO}~6~]I~4~, a redetermination and reinterpretation
De-Liang Long; Huai-Ming Hu; Jiu-Tong Chen; Jin-Shun Huang; Acta Crystallographica Section C 55 (1999) 339–341; doi:10.1107/S0108270198013055

data_2008212
_publ_section_title
;
 [Ni{(CH~3~)~2~SO}~6~]I~4~, a redetermination and reinterpretation
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              339
_journal_page_last               341
_journal_paper_doi               10.1107/S0108270198013055
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C2 H6 O S)6] I4'
_chemical_formula_moiety         'C12 H36 Ni1 O6 S6 2+, I4 2-'
_chemical_formula_sum            'C12 H36 I4 Ni O6 S6'
_chemical_formula_weight         1035.08
_chemical_name_systematic
;
 Hexa(dimethylsulfoxide-O)nickel(II) tetraiodide(2-)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.8241(5)
_cell_length_b                   11.8241(5)
_cell_length_c                   19.8441(11)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.24
_cell_volume                     2402.7(2)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'area detector'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3994
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.874
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    refiso
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_obs          0.019
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0125P)^2^+4.788P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          854
_reflns_number_total             944
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1277.cif
_cod_data_source_block           bm1277
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0125P)^2^+4.788P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0125P)^2^+4.788P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2008212