<i>trans</i>-Bis(<i>O</i>-ethyl dithiocarbonato-<i>S</i>,<i>S</i>')bis(isoquinoline)nickel(II)
Xiong, R.-G.; Zuo, J.-L.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 1157–1159; doi:10.1107/S0108270195014727

data_2004902
_publ_section_title
;
 <i>trans</i>-Bis(<i>O</i>-ethyl
 dithiocarbonato-<i>S</i>,<i>S</i>')bis(isoquinoline)nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1157
_journal_page_last               1159
_journal_paper_doi               10.1107/S0108270195014727
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H5 O S2)2 (C9 H7 N)2]'
_chemical_formula_sum            'C24 H24 N2 Ni O2 S4'
_chemical_formula_weight         559.41
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.644(6)
_cell_length_b                   15.644(4)
_cell_length_c                   23.085(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      10.43
_cell_volume                     5289(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2586
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type
'empirical (\y scans; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       column
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1550
_refine_ls_R_factor_obs          0.056
_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         0.068
_reflns_number_observed          1550
_reflns_number_total             2586
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1212.cif
_cod_data_source_block           mu1212a
_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        5288(4)
_cod_original_sg_symbol_Hall     '-C 2b 2ac'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2004902