Bis[<i>O</i>-(4-methylcyclohexyl) dithiocarbonato-<i>S</i>,<i>S</i>']nickel(II)
Xiong, R.-G.; Liu, C.-M.; Li, H.-Z.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 519–521; doi:10.1107/S010827019501078X

data_2004644
_publ_section_title
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 Bis[<i>O</i>-(4-methylcyclohexyl)
 dithiocarbonato-<i>S</i>,<i>S</i>']nickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1107/S010827019501078X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C8 H13 O S2)2]'
_chemical_formula_sum            'C16 H26 Ni O2 S4'
_chemical_formula_weight         437.32
_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_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                106.94(2)
_cell_angle_beta                 98.28(3)
_cell_angle_gamma                106.12(3)
_cell_formula_units_Z            1
_cell_length_a                   6.442(3)
_cell_length_b                   8.2300(10)
_cell_length_c                   10.631(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.51
_cell_measurement_theta_min      9.78
_cell_volume                     502.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1947
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type
'empirical, \y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1458
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1458
_reflns_number_total             1773
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1211.cif
_cod_data_source_block           mu1211a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004644