<i>cis</i>-Chloro(isothiocyanato)bis(1,10-phenanthroline)copper(II), <i>cis</i>-[CuCl(NCS)(phen)~2~]
Parker, O. J.; Breneman, G. L.; Acta Crystallographica Section C 51 (1995) 1529–1531; doi:10.1107/S0108270194007109

data_2003786
_publ_contact_author
;
Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_section_title
;
 <i>cis</i>-Chloro(isothiocyanato)bis(1,10-phenanthroline)copper(II),
 <i>cis</i>-[CuCl(NCS)(phen)~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1529
_journal_page_last               1531
_journal_paper_doi               10.1107/S0108270194007109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H16 Cl Cu N5 S'
_chemical_formula_structural     '(Cu Cl (N C S) (C12 N2 H8)2)'
_chemical_formula_sum            'C25 H16 Cl Cu N5 S'
_chemical_formula_weight         517.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source
;
Cromer & Mann (1968)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.828(6)
_cell_length_b                   16.339(3)
_cell_length_c                   15.034(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     2165.4(16)
_computing_cell_refinement       'Enraf Nonius CAD4 software'
_computing_data_collection       'Enraf Nonius CAD4 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .928
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       'square prism'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2048
_refine_ls_R_factor_obs          0.043
_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
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2048
_reflns_number_total             3789
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            hr1027.cif
_cod_data_source_block           GLB
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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        2165(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003786