A Second Triclinic Polymorph of Bis[1,2-bis(<i>n</i>-butylthio)ethylene-1,2-dithiolato-<i>S</i>,<i>S</i>']nickel
Charlton, A.; Kilburn, J. D.; Underhill, A. E.; Webster, M.; Acta Crystallographica Section C 52 (1996) 2441–2442; doi:10.1107/S010827019600769X

data_2005553
_publ_section_title
;A Second Triclinic Polymorph of
 Bis[1,2-bis(<i>n</i>-butylthio)ethylene-1,2-dithiolato-<i>S</i>,<i>S</i>']nickel
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2441
_journal_page_last               2442
_journal_paper_doi               10.1107/S010827019600769X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni1 (C10 H18 S4)2]'
_chemical_formula_moiety         'C20 H36 Ni S8'
_chemical_formula_structural     '[Ni(C10H18S4)2]'
_chemical_formula_sum            'C20 H36 Ni S8'
_chemical_formula_weight         591.68
_chemical_name_systematic
;
Bis(1,2-bis(n-butylthioethylene)-1,2-dithiolato-S,S')-nickel
;
_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                93.431(11)
_cell_angle_beta                 99.220(9)
_cell_angle_gamma                100.388(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7043(10)
_cell_length_b                   14.988(2)
_cell_length_c                   5.5288(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      23.6
_cell_volume                     697.37(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2641
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         0.083
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0619P)^2^ + 0.2155P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1047
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          1916
_reflns_number_total             2462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1028.cif
_cod_data_source_block           JDK5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        697.4(2)
_cod_database_code               2005553