<i>trans</i>-Bis(<i>O</i>,<i>O</i>'-diethyl dithiophosphato-<i>S</i>,<i>S</i>')bis(4-methylpyridine)nickel(II)
Song, B.-L.; Xiong, R.-G.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 51 (1995) 2258–2259; doi:10.1107/S0108270195005130

data_2004160
_publ_section_title
;
 <i>trans</i>-Bis(<i>O</i>,<i>O</i>'-diethyl
 dithiophosphato-<i>S</i>,<i>S</i>')bis(4-methylpyridine)nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2258
_journal_page_last               2259
_journal_paper_doi               10.1107/S0108270195005130
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H34 N2 Ni O4 P2 S4'
_chemical_formula_weight         615.39
_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                95.22(2)
_cell_angle_beta                 84.14(2)
_cell_angle_gamma                104.72(2)
_cell_formula_units_Z            1
_cell_length_a                   8.459(2)
_cell_length_b                   9.132(3)
_cell_length_c                   9.903(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.56
_cell_measurement_theta_min      8.74
_cell_volume                     734.3(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  0.0086
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2768
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type
'empirical, \y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       column
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2079
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_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         0.065
_reflns_number_observed          2253
_reflns_number_total             2575
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1176.cif
_cod_data_source_block           mu1176a
_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 
;
_cod_database_code               2004160