<i>cis</i>-Diisothiocyanatobis(1,10-phenanthroline)copper(II), [Cu(NCS)~2~(C~12~H~8~N~2~)~2~]
Parker, O. J.; Aubol, S. L.; Breneman, G. L.; Acta Crystallographica Section C 52 (1996) 39–41; doi:10.1107/S0108270195009887

data_2004419
_publ_section_title
;
 <i>cis</i>-Diisothiocyanatobis(1,10-phenanthroline)copper(II),
 [Cu(NCS)~2~(C~12~H~8~N~2~)~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              39
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270195009887
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C26 H16 Cu1 N6 S2'
_chemical_formula_structural     '(Cu(C12 N2 H8)2 (N C S)2)'
_chemical_formula_sum            'C26 H16 Cu N6 S2'
_chemical_formula_weight         540.118
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source
;
Cromer & Mann (1968) and
International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.224(2)
_cell_length_b                   10.058(1)
_cell_length_c                   17.423(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.889
_cell_measurement_theta_min      11.194
_cell_volume                     2317.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2321
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  .9998
_exptl_absorpt_correction_T_min  .6502
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.48
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1293
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          1293
_reflns_number_total             2321
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            mu1208.cif
_cod_data_source_block           CuNCS2phen2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^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) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2317.3(5)
_cod_original_formula_sum        'C26 H16 Cu1 N6 S2'
_cod_database_code               2004419