Isothiocyanatobis(1,10-phenanthroline)copper(II) perchlorate, [Cu(NCS)(phen)~2~]ClO~4~
Parker, O. Jerry; Manson, Jamie L.; Breneman, Gary L.; Acta Crystallographica Section C 50 (1994) 1201–1203; doi:10.1107/S0108270194003057

data_2010000
_publ_contact_author
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Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
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_publ_section_title
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 Isothiocyanatobis(1,10-phenanthroline)copper(II) perchlorate,
 [Cu(NCS)(phen)~2~]ClO~4~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1201
_journal_page_last               1203
_journal_paper_doi               10.1107/S0108270194003057
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C25 H16 Cu N5 S1, Cl O4'
_chemical_formula_sum            'C25 H16 Cl Cu N5 O4 S'
_chemical_formula_weight         581.49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.737(2)
_cell_length_b                   15.2000(10)
_cell_length_c                   20.762(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      7.5
_cell_volume                     4650.7(10)
_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    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3611
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.82
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2270
_refine_ls_R_factor_obs          0.038
_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         0.047
_reflns_number_observed          2270
_reflns_number_total             3611
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            st1086.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_cell_volume        4651.0(10)
_cod_original_formula_sum        'C25 H16 Cl Cu N5 O4 S1'
_cod_database_code               2010000