(2,2'-Bipyridine)bis(thiocyanato-<i>N</i>)copper(II), [Cu(bipy)(NCS)~2~]
Parker, O. Jerry; Wilson, Billie L.; Breneman, Gary L.; Acta Crystallographica Section C 50 (1994) 1681–1683; doi:10.1107/S0108270194006980

data_2010187
_publ_contact_author
;
Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_section_title
;
 (2,2'-Bipyridine)bis(thiocyanato-<i>N</i>)copper(II),
 [Cu(bipy)(NCS)~2~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1681
_journal_page_last               1683
_journal_paper_doi               10.1107/S0108270194006980
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Cu (NCS)2 (C10 H8 N2 )]'
_chemical_formula_sum            'C12 H8 Cu N4 S2'
_chemical_formula_weight         335.892
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.5570(10)
_cell_length_c                   10.518(2)
_cell_measurement_reflns_used    25
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_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      15.33
_cell_volume                     1317.5(3)
_computing_cell_refinement       ' Enraf Nonius CAD4 software'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN (Fair, 1990)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MolEN (Fair, 1990)'
_diffrn_measurement_device       ' Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .882
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.91
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         1177
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1599
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            hr1026.cif
_cod_data_source_block           GLB
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010187