#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/00/2010000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010000
loop_
_publ_author_name
'Parker, O. Jerry'
'Manson, Jamie L.'
'Breneman, Gary L.'
_publ_contact_author
;
Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_section_title
;
 Isothiocyanatobis(1,10-phenanthroline)copper(II) perchlorate,
 [Cu(NCS)(phen)₂]ClO₄
;
_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       θ/2θ
_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/[σ²(F)+-0.0004F²]'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.11111(4) 0.29710(3) 0.46641(3) 0.04510(10)
Cl 0.12065(8) 0.15163(8) 0.26239(6) 0.0553(4)
S 0.15960(10) 0.54533(8) 0.59980(7) 0.0598(4)
O1 0.0547(4) 0.1045(4) 0.2407(4) 0.260(3)
O2 0.1969(3) 0.1475(4) 0.2249(3) 0.162(3)
O3 0.1428(5) 0.1222(4) 0.3234(3) 0.165(3)
O4 0.0931(3) 0.2404(3) 0.2686(2) 0.1090(10)
N1 0.1118(3) 0.4017(3) 0.5253(2) 0.0630(10)
N2 0.1362(2) 0.3717(2) 0.3891(2) 0.0430(10)
N3 0.2374(2) 0.2435(2) 0.4382(2) 0.0424(9)
N4 -0.0041(2) 0.2332(2) 0.4311(2) 0.0393(9)
N5 0.0893(2) 0.2129(2) 0.5391(2) 0.0480(10)
C1 0.1306(3) 0.4606(3) 0.5564(2) 0.0460(10)
C2 0.0845(3) 0.4360(3) 0.3655(3) 0.0580(10)
C3 0.1110(4) 0.4843(3) 0.3122(3) 0.0670(10)
C4 0.1909(4) 0.4688(3) 0.2827(2) 0.0630(10)
C5 0.2469(3) 0.4006(3) 0.3057(2) 0.0490(10)
C6 0.3315(4) 0.3761(3) 0.2770(2) 0.0630(10)
C7 0.3813(3) 0.3089(3) 0.3001(2) 0.0610(10)
C8 0.3515(3) 0.2607(3) 0.3555(2) 0.0480(10)
C9 0.4016(3) 0.1920(3) 0.3840(3) 0.0620(10)
C10 0.3690(3) 0.1513(3) 0.4374(3) 0.0600(10)
C11 0.2871(3) 0.1787(3) 0.4626(2) 0.0540(10)
C12 0.2695(3) 0.2838(3) 0.3849(2) 0.0420(10)
C13 0.2162(3) 0.3544(3) 0.3593(2) 0.0400(10)
C14 -0.0503(3) 0.2440(3) 0.3775(2) 0.0450(10)
C15 -0.1247(3) 0.1932(3) 0.3606(2) 0.0520(10)
C16 -0.1528(3) 0.1290(3) 0.4011(2) 0.0530(10)
C17 -0.1065(3) 0.1140(3) 0.4593(2) 0.0430(10)
C18 -0.1302(3) 0.0490(3) 0.5058(3) 0.0540(10)
C19 -0.0824(3) 0.0385(3) 0.5611(2) 0.0530(10)
C20 -0.0062(3) 0.0917(3) 0.5744(2) 0.0460(10)
C21 0.0474(4) 0.0874(3) 0.6303(2) 0.0590(10)
C22 0.1165(4) 0.1434(3) 0.6399(2) 0.0620(10)
C23 0.1356(3) 0.2060(3) 0.5938(2) 0.0580(10)
C24 0.0190(3) 0.1574(3) 0.5300(2) 0.0400(10)
C25 -0.0319(3) 0.1680(3) 0.4720(2) 0.0370(10)
H2 0.030(3) 0.444(2) 0.390(2) 0.050(10)
H3 0.076(3) 0.526(3) 0.300(2) 0.060(10)
H4 0.209(3) 0.502(3) 0.246(2) 0.080(10)
H6 0.345(3) 0.410(2) 0.247(2) 0.050(10)
H7 0.440(3) 0.294(2) 0.275(2) 0.060(10)
H9 0.460(3) 0.177(3) 0.368(2) 0.060(10)
H10 0.405(3) 0.109(3) 0.461(2) 0.080(10)
H11 0.263(3) 0.160(2) 0.498(2) 0.060(10)
H14 -0.033(3) 0.289(2) 0.350(2) 0.050(10)
H15 -0.156(3) 0.204(2) 0.324(2) 0.050(10)
H16 -0.198(2) 0.096(2) 0.392(2) 0.040(10)
H18 -0.179(2) 0.019(2) 0.498(2) 0.040(10)
H19 -0.102(3) -0.008(3) 0.587(2) 0.050(10)
H21 0.033(2) 0.048(2) 0.657(2) 0.028(9)
H22 0.146(2) 0.144(2) 0.677(2) 0.050(10)
H23 0.186(2) 0.247(3) 0.598(2) 0.050(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Cu N2 92.2(2)
N1 Cu N3 118.0(2)
N1 Cu N4 125.9(2)
N1 Cu N5 92.8(2)
N2 Cu N3 80.4(2)
N2 Cu N4 97.60(10)
N2 Cu N5 174.8(2)
N3 Cu N4 116.10(10)
N3 Cu N5 95.9(2)
N4 Cu N5 80.6(2)
O1 Cl O2 113.2(6)
O1 Cl O3 108.6(6)
O1 Cl O4 110.2(5)
O2 Cl O3 108.2(4)
O2 Cl O4 109.3(3)
O3 Cl O4 107.0(4)
Cu N1 C1 166.1(5)
Cu N2 C2 127.3(4)
Cu N2 C13 114.6(3)
C2 N2 C13 118.1(4)
C9 C10 C11 118.8(6)
N3 C11 C10 124.2(6)
N3 C12 C8 123.2(4)
N3 C12 C13 116.9(4)
C8 C12 C13 119.9(4)
N2 C13 C5 123.3(4)
N2 C13 C12 116.8(4)
C5 C13 C12 119.9(4)
N4 C14 C15 123.6(5)
C14 C15 C16 119.1(5)
C15 C16 C17 120.2(5)
C16 C17 C18 125.2(5)
C16 C17 C25 116.6(4)
C18 C17 C25 118.2(5)
Cu N3 C11 131.8(4)
Cu N3 C12 111.1(3)
C11 N3 C12 117.1(4)
Cu N4 C14 131.3(3)
Cu N4 C25 111.3(3)
C14 N4 C25 117.4(4)
Cu N5 C23 127.7(4)
Cu N5 C24 114.7(3)
C23 N5 C24 117.7(4)
S C1 N1 178.7(5)
N2 C2 C3 121.5(6)
C2 C3 C4 121.1(6)
C3 C4 C5 119.1(6)
C4 C5 C6 124.1(5)
C4 C5 C13 116.9(5)
C6 C5 C13 119.0(5)
C5 C6 C7 121.6(6)
C6 C7 C8 120.4(6)
C7 C8 C9 123.7(5)
C7 C8 C12 119.2(5)
C9 C8 C12 117.1(5)
C8 C9 C10 119.7(6)
C17 C18 C19 121.9(5)
C18 C19 C20 120.8(5)
C19 C20 C21 125.6(5)
C19 C20 C24 119.2(5)
C21 C20 C24 115.2(5)
C20 C21 C22 121.3(6)
C21 C22 C23 119.4(6)
N5 C23 C22 122.8(6)
N5 C24 C20 123.7(4)
N5 C24 C25 116.8(4)
C20 C24 C25 119.6(4)
N4 C25 C17 123.0(4)
N4 C25 C24 116.6(4)
C17 C25 C24 120.4(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu N1 2.005(5)
Cu N2 1.999(4)
Cu N3 2.113(4)
Cu N4 2.089(4)
Cu N5 2.004(4)
Cl O1 1.289(6)
Cl O2 1.368(5)
Cl O3 1.382(6)
Cl O4 1.416(5)
S C1 1.629(6)
N1 C1 1.138(6)
N2 C2 1.332(6)
N2 C13 1.358(6)
N3 C11 1.329(6)
N3 C12 1.351(5)
N4 C14 1.315(6)
N4 C25 1.368(5)
N5 C23 1.329(6)
N5 C24 1.350(6)
C2 C3 1.386(8)
C3 C4 1.348(9)
C4 C5 1.408(8)
C5 C6 1.431(8)
C5 C13 1.391(6)
C6 C7 1.347(8)
C7 C8 1.433(7)
C8 C9 1.409(8)
C8 C12 1.400(6)
C9 C10 1.358(8)
C10 C11 1.381(8)
C12 C13 1.431(6)
C14 C15 1.386(7)
C15 C16 1.353(7)
C16 C17 1.407(7)
C17 C18 1.426(7)
C17 C25 1.397(6)
C18 C19 1.356(8)
C19 C20 1.411(7)
C20 C21 1.406(7)
C20 C24 1.409(6)
C21 C22 1.342(8)
C22 C23 1.379(8)
C24 C25 1.428(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057283
