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#$Date: 2021-10-21 10:44:13 +0300 (Thu, 21 Oct 2021) $
#$Revision: 270053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565025
loop_
_publ_author_name
'Hammud, Hassan H.'
'Kortz, Ulrich'
'Bhattacharya, Saurav'
'Demirdjian, Sally'
'Hariri, Essa'
'Isber, Samih'
'Sang Choi, Eun'
'Mirtamizdoust, Babak'
'Mroueh, Mohamad'
'Daher, Costantine F.'
_publ_section_title
;
 Structure, DFT studies, magnetism and biological activity of
 bis[(µ-azido)-chloro-(1,10-phenanthroline)-copper(II)] complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119533
_journal_paper_doi               10.1016/j.ica.2020.119533
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C24 H16 Cl2 Cu2 N10'
_chemical_formula_weight         642.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.024(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5661(6)
_cell_length_b                   14.7316(12)
_cell_length_c                   10.6122(8)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      3.028
_cell_volume                     1182.11(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       Rod
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+1.0097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2081
_reflns_number_total             2421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119533.cif
_cod_data_source_block           SB
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565025
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78470(4) 0.50807(2) 0.51702(3) 0.00916(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76527(10) 0.51191(5) 0.72704(6) 0.01773(18) Uani 1 1 d . . . . .
N1 N 0.6146(3) 0.61388(15) 0.4875(2) 0.0110(5) Uani 1 1 d . . . . .
N2 N 0.7466(3) 0.49801(14) 0.3265(2) 0.0110(5) Uani 1 1 d . . . . .
N3 N 0.9499(3) 0.40170(16) 0.5157(2) 0.0110(5) Uani 1 1 d . . . . .
N4 N 0.9709(3) 0.34765(17) 0.5951(2) 0.0158(5) Uani 1 1 d . . . . .
N5 N 0.9972(4) 0.29140(18) 0.6703(2) 0.0241(6) Uani 1 1 d . . . . .
C1 C 0.5435(4) 0.66921(19) 0.5718(3) 0.0143(6) Uani 1 1 d . . . . .
H1 H 0.5641 0.6577 0.6572 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4393(4) 0.7437(2) 0.5358(3) 0.0177(6) Uani 1 1 d . . . . .
H2 H 0.3914 0.7807 0.5969 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4076(4) 0.76236(19) 0.4101(3) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.3396 0.8124 0.3857 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4788(3) 0.70515(18) 0.3188(3) 0.0129(6) Uani 1 1 d . . . . .
C5 C 0.4545(4) 0.7175(2) 0.1850(3) 0.0164(6) Uani 1 1 d . . . . .
H5 H 0.3880 0.7664 0.1546 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5264(4) 0.6594(2) 0.1021(3) 0.0156(6) Uani 1 1 d . . . . .
H6 H 0.5095 0.6695 0.0160 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6283(3) 0.58247(19) 0.1451(2) 0.0129(6) Uani 1 1 d . . . . .
C8 C 0.7020(4) 0.5176(2) 0.0648(3) 0.0156(6) Uani 1 1 d . . . . .
H8 H 0.6906 0.5240 -0.0223 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7910(4) 0.4448(2) 0.1169(3) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.8377 0.4007 0.0650 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8115(4) 0.43695(19) 0.2481(2) 0.0144(6) Uani 1 1 d . . . . .
H10 H 0.8727 0.3873 0.2816 0.017 Uiso 1 1 calc R U . . .
C11 C 0.5818(4) 0.63180(18) 0.3631(3) 0.0110(5) Uani 1 1 d . . . . .
C12 C 0.6551(3) 0.56951(18) 0.2758(2) 0.0104(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cu1 N2 90.16(9) . .
N3 Cu1 N1 170.76(9) . .
N2 Cu1 N1 80.61(9) . .
N3 Cu1 Cl1 95.13(6) . .
N2 Cu1 Cl1 167.80(7) . .
N1 Cu1 Cl1 94.02(6) . .
N3 Cu1 N3 84.75(9) . 3_766
N2 Cu1 N3 89.23(8) . 3_766
N1 Cu1 N3 94.57(8) . 3_766
Cl1 Cu1 N3 102.18(5) . 3_766
C1 N1 C11 117.8(2) . .
C1 N1 Cu1 129.07(19) . .
C11 N1 Cu1 112.95(17) . .
C10 N2 C12 118.0(2) . .
C10 N2 Cu1 128.85(19) . .
C12 N2 Cu1 112.86(18) . .
N4 N3 Cu1 126.7(2) . .
N4 N3 Cu1 112.51(18) . 3_766
Cu1 N3 Cu1 95.25(9) . 3_766
N5 N4 N3 176.5(3) . .
N1 C1 C2 122.2(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 120.0(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.4(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C11 C4 C3 116.9(3) . .
C11 C4 C5 118.6(3) . .
C3 C4 C5 124.5(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 121.0(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C12 C7 C8 117.2(3) . .
C12 C7 C6 118.5(3) . .
C8 C7 C6 124.3(3) . .
C9 C8 C7 119.1(3) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 120.1(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N2 C10 C9 122.4(3) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
N1 C11 C4 123.7(3) . .
N1 C11 C12 116.3(2) . .
C4 C11 C12 120.0(2) . .
N2 C12 C7 123.3(3) . .
N2 C12 C11 116.3(2) . .
C7 C12 C11 120.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.005(2) .
Cu1 N2 2.037(2) .
Cu1 N1 2.039(2) .
Cu1 Cl1 2.2395(8) .
Cu1 N3 2.443(2) 3_766
N1 C1 1.337(3) .
N1 C11 1.361(3) .
N2 C10 1.331(3) .
N2 C12 1.361(3) .
N3 N4 1.166(3) .
N3 Cu1 2.443(2) 3_766
N4 N5 1.162(3) .
C1 C2 1.396(4) .
C1 H1 0.9300 .
C2 C3 1.375(4) .
C2 H2 0.9300 .
C3 C4 1.406(4) .
C3 H3 0.9300 .
C4 C11 1.404(4) .
C4 C5 1.438(4) .
C5 C6 1.354(4) .
C5 H5 0.9300 .
C6 C7 1.436(4) .
C6 H6 0.9300 .
C7 C12 1.407(4) .
C7 C8 1.409(4) .
C8 C9 1.371(4) .
C8 H8 0.9300 .
C9 C10 1.401(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.430(4) .
