Redetermination of Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)nickel(II)
Selvaraju, R.; Panchanatheswaran, K.; Thiruvalluvar, A.; Parthasarathi, V.; Acta Crystallographica Section C 51 (1995) 606–608; doi:10.1107/S0108270194010292

data_2003367
_publ_section_title
;
 Redetermination of
 Bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               608
_journal_paper_doi               10.1107/S0108270194010292
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H20 N2 Ni1 S4'
_chemical_formula_sum            'C10 H20 N2 Ni S4'
_chemical_formula_weight         355.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 95.79(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.179(1)
_cell_length_b                   11.534(1)
_cell_length_c                   11.609(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    290
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     823.1(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1711
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.42
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1115
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.002859F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1115
_reflns_number_total             1344
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1109.cif
_cod_data_source_block           mu1109a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.002859F^2^]'
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) +
0.002859F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        823.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H20 N2 Ni1 S4'
_cod_database_code               2003367