Tetrakis(triethylammonium) Hexakis(isothiocyanato-<i>N</i>)nickel(II)
Kruger, P. E.; McKee, V.; Acta Crystallographica Section C 52 (1996) 617–619; doi:10.1107/S0108270195013837

data_2004607
_publ_section_title
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 Tetrakis(triethylammonium) Hexakis(isothiocyanato-<i>N</i>)nickel(II)
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              617
_journal_page_last               619
_journal_paper_doi               10.1107/S0108270195013837
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C6 H16 N1)4[Ni1 (N1 C1 S1)6]'
_chemical_formula_structural     '(C2 H5)3 N H)4 (Ni (N C S)6)'
_chemical_formula_sum            'C30 H64 N10 Ni S6'
_chemical_formula_weight         815.98
_chemical_name_systematic
;
Tetrakis(triethylammonium) hexakis(isothiocyanato)-nickel(II)
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_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
_cell_angle_alpha                93.64
_cell_angle_beta                 93.23
_cell_angle_gamma                95.23
_cell_formula_units_Z            2
_cell_length_a                   12.575(2)
_cell_length_b                   13.4200(10)
_cell_length_c                   13.530(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     2264.7(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990a)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      566(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       '1.2\% \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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7301
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   '\y scans (SHELXTL/PC; Sheldrick, 1990a)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment
'H atoms riding, with N---H 0.91 and C---H 0.96--0.97\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.132
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0689P)^2^ + 2.8778P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1638
_refine_ls_wR_factor_obs         0.1355
_reflns_number_observed          4906
_reflns_number_total             6905
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1110.cif
_cod_data_source_block           pk167f
_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:

'_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 
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_cod_database_code               2004607