(2,9-Dimethyl-1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)bis(<i>O</i>-ethyl dithiocarbonato-<i>S</i>,<i>S</i>')nickel(II)
Guo, Y.-H.; Xue, Y.-Q.; Xiong, R.-G.; Zuo, J.-L.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 523–525; doi:10.1107/S0108270195010808

data_2004646
_publ_section_title
;(2,9-Dimethyl-1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)bis(<i>O</i>-ethyl
 dithiocarbonato-<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               525
_journal_paper_doi               10.1107/S0108270195010808
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H5 O S2)2 (C14 H12 N2)]'
_chemical_formula_sum            'C20 H22 N2 Ni O2 S4'
_chemical_formula_weight         509.35
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 117.630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.344(5)
_cell_length_b                   8.336(5)
_cell_length_c                   18.206(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.78
_cell_measurement_theta_min      11.88
_cell_volume                     2332.0(16)
_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  0.009
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4551
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type
'empirical (\y scans; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3260
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.07
_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         0.069
_reflns_number_observed          3260
_reflns_number_total             4461
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1214.cif
_cod_data_source_block           mu1214a
_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        2332(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004646