Redetermination of <i>cis</i>-Bis(4-methylpyridine)bis[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato-<i>O</i>,<i>O</i>']nickel(II)
Xiong, R.-G.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 51 (1995) 2260–2261; doi:10.1107/S0108270195005877

data_2004159
_publ_section_title
;Redetermination of
 <i>cis</i>-Bis(4-methylpyridine)bis[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato-<i>O</i>,<i>O</i>']nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2260
_journal_page_last               2261
_journal_paper_doi               10.1107/S0108270195005877
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C28 H22 F6 N2 Ni O4 S2'
_chemical_formula_weight         687.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.381(3)
_cell_length_b                   17.599(6)
_cell_length_c                   18.111(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.98
_cell_measurement_theta_min      13.99
_cell_volume                     2978.3(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2890
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1920
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.11
_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         0.074
_reflns_number_observed          2067
_reflns_number_total             2741
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1173.cif
_cod_data_source_block           mu1173a
_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_original_cell_volume        2978.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004159