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#$Date: 2025-10-06 11:07:16 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302609 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719279.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_7719279
loop_
_publ_author_name
'Fotopoulou, Evangelia-Spyridoula'
'Panagiotou, Nikos'
'Tasiopoulos, Anastasios J.'
'Turnbull, Mark M.'
'Perlepes, Spyros P.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Structural diversities and magnetic properties of azido- and
 dicyanamido-bridged coordination polymers with 4,5-diphenylimidazole as a
 terminal ligand.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14013
_journal_page_last               14024
_journal_paper_doi               10.1039/d5dt01389e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H24 Cu N6 O2, C2 H3 N'
_chemical_formula_sum            'C34 H27 Cu N7 O2'
_chemical_formula_weight         629.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0660(7)
_cell_length_b                   12.7219(4)
_cell_length_c                   13.6879(6)
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6250
_cell_measurement_theta_min      3.4880
_cell_volume                     2971.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al. 2020)'
_computing_publication_material
'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24688
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diethyl ether/hexane'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+22.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2492
_reflns_number_total             2759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01389e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7719278--7719280.cif.'
_cod_database_code               7719279
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Cu Cu 0.500000 0.05923(6) 0.750000 0.0176(2) Uani 1 2 d S T P . .
N1 N 0.3109(3) 0.2588(3) 0.7446(3) 0.0243(9) Uani 1 1 d D . . . .
H1 H 0.2648(15) 0.273(5) 0.766(4) 0.036 Uiso 1 1 d D U . . .
C2 C 0.3545(3) 0.1818(4) 0.7813(4) 0.0279(12) Uani 1 1 d . . . . .
H2 H 0.341979 0.143137 0.838609 0.033 Uiso 1 1 calc R U . . .
N3 N 0.4177(3) 0.1662(3) 0.7275(3) 0.0224(9) Uani 1 1 d . . . . .
C4 C 0.4137(3) 0.2377(4) 0.6506(3) 0.0203(10) Uani 1 1 d . . . . .
C5 C 0.3465(3) 0.2947(3) 0.6603(3) 0.0191(10) Uani 1 1 d D . . . .
C6 C 0.4772(3) 0.2449(4) 0.5781(3) 0.0206(10) Uani 1 1 d . . . . .
C7 C 0.5037(3) 0.1556(4) 0.5295(4) 0.0282(12) Uani 1 1 d . . . . .
H7 H 0.478429 0.090015 0.539844 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5670(4) 0.1619(5) 0.4661(4) 0.0328(13) Uani 1 1 d . . . . .
H8 H 0.585289 0.100418 0.434053 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6035(3) 0.2570(5) 0.4494(4) 0.0329(13) Uani 1 1 d . . . . .
H9 H 0.647185 0.260967 0.406521 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5760(3) 0.3471(5) 0.4957(4) 0.0311(13) Uani 1 1 d . . . . .
H10 H 0.600146 0.413034 0.483074 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5141(3) 0.3411(4) 0.5595(4) 0.0247(11) Uani 1 1 d . . . . .
H11 H 0.496161 0.402888 0.591404 0.030 Uiso 1 1 calc R U . . .
C12A C 0.3078(13) 0.3779(13) 0.6015(10) 0.016(4) Uani 0.57 1 d DG U P A 1
C13A C 0.2647(12) 0.4561(13) 0.6479(6) 0.022(3) Uani 0.57 1 d G U P A 1
H13A H 0.258643 0.454869 0.716858 0.026 Uiso 0.57 1 calc R U P A 1
C14A C 0.2305(9) 0.5360(10) 0.5933(7) 0.024(3) Uani 0.57 1 d G U P A 1
H14A H 0.201035 0.589377 0.625003 0.028 Uiso 0.57 1 calc R U P A 1
C15A C 0.2394(7) 0.5377(7) 0.4924(6) 0.025(3) Uani 0.57 1 d G U P A 1
H15A H 0.215975 0.592329 0.455089 0.030 Uiso 0.57 1 calc R U P A 1
C16A C 0.2825(8) 0.4596(8) 0.4460(7) 0.023(3) Uani 0.57 1 d G U P A 1
H16A H 0.288523 0.460773 0.377030 0.027 Uiso 0.57 1 calc R U P A 1
C17A C 0.3167(11) 0.3797(10) 0.5006(11) 0.020(3) Uani 0.57 1 d G U P A 1
H17A H 0.346131 0.326265 0.468884 0.024 Uiso 0.57 1 calc R U P A 1
C12B C 0.3132(17) 0.3727(18) 0.5924(13) 0.020(5) Uani 0.43 1 d DG U P A 2
C13B C 0.2685(15) 0.4559(18) 0.6275(8) 0.017(4) Uani 0.43 1 d G U P A 2
H13B H 0.262080 0.465321 0.695894 0.021 Uiso 0.43 1 calc R U P A 2
C14B C 0.2331(11) 0.5252(12) 0.5626(8) 0.018(3) Uani 0.43 1 d G U P A 2
H14B H 0.202554 0.582064 0.586606 0.021 Uiso 0.43 1 calc R U P A 2
C15B C 0.2424(9) 0.5114(9) 0.4625(8) 0.018(3) Uani 0.43 1 d G U P A 2
H15B H 0.218268 0.558833 0.418157 0.021 Uiso 0.43 1 calc R U P A 2
C16B C 0.2871(11) 0.4283(10) 0.4274(9) 0.025(4) Uani 0.43 1 d G U P A 2
H16B H 0.293508 0.418861 0.358995 0.030 Uiso 0.43 1 calc R U P A 2
C17B C 0.3225(15) 0.3589(13) 0.4923(15) 0.020(4) Uani 0.43 1 d G U P A 2
H17B H 0.353035 0.302116 0.468281 0.024 Uiso 0.43 1 calc R U P A 2
N4 N 0.4235(2) -0.0423(3) 0.7927(3) 0.0244(9) Uani 1 1 d . . . . .
C18 C 0.3853(3) -0.1178(4) 0.7979(4) 0.0210(11) Uani 1 1 d . . . . .
O O 0.3436(2) -0.1950(3) 0.8055(3) 0.0294(9) Uani 1 1 d . . . . .
C19 C 0.4745(7) 0.6520(12) 0.7701(10) 0.046(3) Uani 0.5 1 d . . P B -1
H19A H 0.423685 0.622054 0.751718 0.069 Uiso 0.5 1 calc R U P B -1
H19B H 0.483921 0.716146 0.732200 0.069 Uiso 0.5 1 calc R U P B -1
H19C H 0.474314 0.668996 0.839929 0.069 Uiso 0.5 1 calc R U P B -1
C20 C 0.5365(6) 0.5757(9) 0.7498(9) 0.027(2) Uani 0.5 1 d . . P B -1
N5 N 0.5814(6) 0.5138(9) 0.7342(8) 0.042(3) Uani 0.5 1 d . . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N4 Cu N4 95.8(2) . 4_656 ?
N4 Cu N3 153.41(18) . 4_656 ?
N4 Cu N3 91.57(17) 4_656 4_656 ?
N4 Cu N3 91.57(17) . . ?
N4 Cu N3 153.41(18) 4_656 . ?
N3 Cu N3 93.1(3) 4_656 . ?
C2 N1 C5 108.2(4) . . ?
C2 N1 H1 123(4) . . ?
C5 N1 H1 128(4) . . ?
N3 C2 N1 110.9(5) . . ?
N3 C2 H2 124.5 . . ?
N1 C2 H2 124.5 . . ?
C2 N3 C4 106.4(4) . . ?
C2 N3 Cu 126.5(3) . . ?
C4 N3 Cu 127.0(3) . . ?
C5 C4 N3 108.4(4) . . ?
C5 C4 C6 130.6(4) . . ?
N3 C4 C6 120.9(4) . . ?
C4 C5 N1 106.0(4) . . ?
C4 C5 C12B 128.4(11) . . ?
N1 C5 C12B 125.4(11) . . ?
C4 C5 C12A 134.5(9) . . ?
N1 C5 C12A 119.5(8) . . ?
C7 C6 C11 118.7(5) . . ?
C7 C6 C4 120.7(4) . . ?
C11 C6 C4 120.6(4) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.7(5) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A C5 119.8(10) . . ?
C17A C12A C5 120.1(10) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C5 120.4(13) . . ?
C17B C12B C5 119.5(13) . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C12B C17B H17B 120.0 . . ?
C18 N4 Cu 162.2(4) . . ?
N4 C18 O 177.8(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C19 176.8(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N4 1.928(4) . ?
Cu N4 1.928(4) 4_656 ?
Cu N3 1.979(4) 4_656 ?
Cu N3 1.979(4) . ?
N1 C2 1.330(6) . ?
N1 C5 1.382(6) . ?
N1 H1 0.859(10) . ?
C2 N3 1.321(6) . ?
C2 H2 0.9500 . ?
N3 C4 1.392(6) . ?
C4 C5 1.364(7) . ?
C4 C6 1.473(7) . ?
C5 C12B 1.474(8) . ?
C5 C12A 1.485(7) . ?
C6 C7 1.393(7) . ?
C6 C11 1.399(7) . ?
C7 C8 1.387(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
N4 C18 1.163(6) . ?
C18 O 1.217(6) . ?
C19 C20 1.463(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.119(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O 0.859(10) 1.969(13) 2.826(6) 176(6) 7_665 yes
