#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:20:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060573.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_7060573
loop_
_publ_author_name
'Melnic, Elena'
'Kravtsov, Victor Ch.'
'Lucenti, Elena'
'Cariati, Elena'
'Forni, Alessandra'
'Siminel, Nikita'
'Fonari, Marina S.'
_publ_section_title
;
 Regulation of π⋯π stacking interactions between triimidazole
 luminophores and comprehensive emission quenching by coordination to
 Cu(ii)
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9040
_journal_page_last               9052
_journal_paper_doi               10.1039/D1NJ00909E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C40 H30 Cu N28 O6'
_chemical_formula_weight         1062.46
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.205(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8001(7)
_cell_length_b                   9.0020(5)
_cell_length_c                   16.9972(12)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.4470
_cell_measurement_theta_min      3.2950
_cell_volume                     2262.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-grey
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prism
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0706
_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)+(0.0077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             3984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00909e2.cif
_cod_data_source_block           str_5
_cod_depositor_comments
'Adding full bibliography for 7060567--7060574.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060573
_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.
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.989
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 0.5000 0.0000 0.5000 0.0326(3) Uani 1 2 d S . P . .
C1 C 0.5766(3) 0.1976(6) 0.3725(3) 0.0311(13) Uani 1 1 d . . . . .
H1 H 0.5716 0.2847 0.4014 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6083(3) 0.1878(6) 0.2997(3) 0.0326(14) Uani 1 1 d . . . . .
C3 C 0.6481(3) 0.4387(6) 0.2434(4) 0.0465(16) Uani 1 1 d . . . . .
H3 H 0.6327 0.5046 0.2828 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6825(4) 0.4708(7) 0.1736(4) 0.0599(19) Uani 1 1 d . . . . .
H4 H 0.6952 0.5668 0.1571 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6709(4) 0.2400(7) 0.1736(4) 0.0386(15) Uani 1 1 d . . . . .
C6 C 0.6949(4) 0.0095(8) 0.0930(4) 0.0581(18) Uani 1 1 d . . . . .
H6 H 0.7216 0.0462 0.0483 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6745(4) -0.1340(8) 0.1092(4) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.6851 -0.2130 0.0756 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6343(3) -0.0131(7) 0.2071(3) 0.0391(14) Uani 1 1 d . . . . .
C9 C 0.5705(3) -0.0341(6) 0.3413(3) 0.0343(14) Uani 1 1 d . . . . .
H9 H 0.5615 -0.1363 0.3433 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3286(3) 0.0284(6) 0.4056(3) 0.0361(14) Uani 1 1 d . . . . .
H10 H 0.3345 0.1312 0.4037 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1913(3) -0.0032(6) 0.3174(3) 0.0323(13) Uani 1 1 d . . . . .
C12 C 0.0978(3) 0.1095(6) 0.2425(3) 0.0427(16) Uani 1 1 d . . . . .
H12 H 0.0659 0.1859 0.2173 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0808(3) -0.0365(6) 0.2300(3) 0.0425(16) Uani 1 1 d . . . . .
H13 H 0.0375 -0.0781 0.1955 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1508(3) -0.2613(6) 0.2965(3) 0.0343(14) Uani 1 1 d . . . . .
C15 C 0.1420(3) -0.4901(7) 0.3092(3) 0.0493(16) Uani 1 1 d . . . . .
H15 H 0.1225 -0.5875 0.3018 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2116(3) -0.4524(6) 0.3589(3) 0.0431(15) Uani 1 1 d . . . . .
H16 H 0.2473 -0.5143 0.3909 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2768(3) -0.1972(6) 0.3852(3) 0.0316(14) Uani 1 1 d . . . . .
C18 C 0.3528(3) -0.2035(6) 0.4320(3) 0.0350(14) Uani 1 1 d . . . . .
H18 H 0.3792 -0.2894 0.4527 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9495(5) 0.7686(11) 0.5426(4) 0.135(4) Uani 1 1 d . . . . .
H19C H 0.9309 0.6678 0.5332 0.203 Uiso 1 1 calc R U . . .
H19B H 0.8976 0.8326 0.5389 0.203 Uiso 1 1 calc R U . . .
H19A H 0.9776 0.7766 0.5942 0.203 Uiso 1 1 calc R U . . .
C20 C 1.0120(6) 0.8114(13) 0.4855(5) 0.117(4) Uani 1 1 d . . . . .
N1 N 0.5525(2) 0.0566(5) 0.3975(2) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.6970(3) 0.3453(6) 0.1288(3) 0.0573(15) Uani 1 1 d . . . . .
N3 N 0.6359(3) -0.1488(5) 0.1817(3) 0.0542(14) Uani 1 1 d . . . . .
N4 N 0.6678(3) 0.0881(6) 0.1567(3) 0.0433(13) Uani 1 1 d . . . . .
N5 N 0.6045(3) 0.0388(5) 0.2791(3) 0.0323(11) Uani 1 1 d . . . . .
N6 N 0.6405(3) 0.2834(5) 0.2437(3) 0.0394(12) Uani 1 1 d . . . . .
N7 N 0.3845(2) -0.0602(5) 0.4438(2) 0.0340(11) Uani 1 1 d . . . . .
N8 N 0.1027(3) -0.3710(5) 0.2707(3) 0.0439(13) Uani 1 1 d . . . . .
N9 N 0.1685(3) 0.1321(5) 0.2975(3) 0.0416(12) Uani 1 1 d . . . . .
N10 N 0.2613(2) -0.0489(4) 0.3693(2) 0.0298(11) Uani 1 1 d . . . . .
N11 N 0.2172(3) -0.2982(5) 0.3508(3) 0.0343(12) Uani 1 1 d . . . . .
N12 N 0.1422(2) -0.1105(5) 0.2799(3) 0.0332(11) Uani 1 1 d . . . . .
N14 N 1.0645(5) 0.8471(11) 0.4452(5) 0.155(4) Uani 1 1 d . . . . .
N13 N 0.402(4) 0.355(4) 0.525(2) 0.039(3) Uani 0.248(11) 1 d D . P A 1
O1 O 0.452(2) 0.246(3) 0.5344(15) 0.052(5) Uani 0.248(11) 1 d D U P A 1
O2 O 0.3627(15) 0.372(3) 0.4605(13) 0.078(6) Uani 0.248(11) 1 d D U P A 1
O3 O 0.4159(17) 0.465(3) 0.5695(17) 0.083(6) Uani 0.248(11) 1 d D U P A 1
N13A N 0.4205(10) 0.3693(12) 0.5328(8) 0.039(3) Uani 0.752(11) 1 d D . P A 2
O1A O 0.4416(7) 0.2526(10) 0.4988(5) 0.053(2) Uani 0.752(11) 1 d D U P A 2
O2A O 0.3761(5) 0.4642(10) 0.4962(5) 0.078(3) Uani 0.752(11) 1 d D U P A 2
O3A O 0.4396(4) 0.3838(9) 0.6044(4) 0.065(2) Uani 0.752(11) 1 d D U P A 2
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'
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 180.0 3_656 . ?
N1 Cu1 N7 90.36(16) 3_656 3_656 ?
N1 Cu1 N7 89.63(16) . 3_656 ?
N1 Cu1 N7 89.64(16) 3_656 . ?
N1 Cu1 N7 90.37(16) . . ?
N7 Cu1 N7 180.0 3_656 . ?
N1 Cu1 O1 84.0(8) 3_656 . ?
N1 Cu1 O1 96.0(8) . . ?
N7 Cu1 O1 83.6(7) 3_656 . ?
N7 Cu1 O1 96.4(7) . . ?
N1 Cu1 O1 96.0(8) 3_656 3_656 ?
N1 Cu1 O1 84.0(8) . 3_656 ?
N7 Cu1 O1 96.4(7) 3_656 3_656 ?
N7 Cu1 O1 83.6(7) . 3_656 ?
O1 Cu1 O1 180.0 . 3_656 ?
N1 Cu1 O1A 84.5(3) 3_656 3_656 ?
N1 Cu1 O1A 95.5(3) . 3_656 ?
N7 Cu1 O1A 87.3(3) 3_656 3_656 ?
N7 Cu1 O1A 92.7(3) . 3_656 ?
N1 Cu1 O1A 95.5(3) 3_656 . ?
N1 Cu1 O1A 84.5(3) . . ?
N7 Cu1 O1A 92.7(3) 3_656 . ?
N7 Cu1 O1A 87.3(3) . . ?
O1A Cu1 O1A 180.0 3_656 . ?
C2 C1 N1 109.0(5) . . ?
C1 C2 N6 137.4(5) . . ?
C1 C2 N5 106.5(5) . . ?
N6 C2 N5 116.1(5) . . ?
C4 C3 N6 104.6(6) . . ?
C3 C4 N2 112.5(6) . . ?
N2 C5 N6 115.4(6) . . ?
N2 C5 N4 127.5(6) . . ?
N6 C5 N4 117.1(6) . . ?
C7 C6 N4 104.9(6) . . ?
C6 C7 N3 112.1(6) . . ?
N3 C8 N4 114.3(5) . . ?
N3 C8 N5 128.1(6) . . ?
N4 C8 N5 117.6(5) . . ?
N1 C9 N5 111.3(5) . . ?
N7 C10 N10 110.8(5) . . ?
N9 C11 N12 114.6(4) . . ?
N9 C11 N10 128.1(5) . . ?
N12 C11 N10 117.3(5) . . ?
C13 C12 N9 112.3(5) . . ?
C12 C13 N12 104.8(4) . . ?
N8 C14 N11 114.8(5) . . ?
N8 C14 N12 129.4(5) . . ?
N11 C14 N12 115.6(5) . . ?
C16 C15 N8 113.6(5) . . ?
C15 C16 N11 103.6(5) . . ?
C18 C17 N10 106.5(4) . . ?
C18 C17 N11 136.4(5) . . ?
N10 C17 N11 117.1(4) . . ?
C17 C18 N7 108.4(5) . . ?
N14 C20 C19 175.3(12) . . ?
C9 N1 C1 106.7(4) . . ?
C9 N1 Cu1 125.5(4) . . ?
C1 N1 Cu1 127.8(4) . . ?
C5 N2 C4 102.7(5) . . ?
C8 N3 C7 102.6(5) . . ?
C8 N4 C6 106.1(5) . . ?
C8 N4 C5 122.5(5) . . ?
C6 N4 C5 131.4(6) . . ?
C9 N5 C2 106.5(4) . . ?
C9 N5 C8 131.3(5) . . ?
C2 N5 C8 122.2(5) . . ?
C5 N6 C2 124.3(5) . . ?
C5 N6 C3 104.8(5) . . ?
C2 N6 C3 130.8(5) . . ?
C10 N7 C18 107.1(4) . . ?
C10 N7 Cu1 125.8(3) . . ?
C18 N7 Cu1 126.9(3) . . ?
C14 N8 C15 102.6(4) . . ?
C11 N9 C12 102.5(4) . . ?
C10 N10 C17 107.2(4) . . ?
C10 N10 C11 131.0(4) . . ?
C17 N10 C11 121.5(4) . . ?
C14 N11 C17 123.9(4) . . ?
C14 N11 C16 105.4(4) . . ?
C17 N11 C16 130.6(4) . . ?
C11 N12 C13 105.8(4) . . ?
C11 N12 C14 123.9(4) . . ?
C13 N12 C14 130.1(4) . . ?
O2 N13 O1 118(2) . . ?
O2 N13 O3 120(3) . . ?
O1 N13 O3 118(3) . . ?
N13 O1 Cu1 152(2) . . ?
O2A N13A O1A 119.3(10) . . ?
O2A N13A O3A 121.2(9) . . ?
O1A N13A O3A 119.4(9) . . ?
N13A O1A Cu1 151.7(8) . . ?
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
Cu1 N1 2.000(4) 3_656 ?
Cu1 N1 2.000(4) . ?
Cu1 N7 2.002(4) 3_656 ?
Cu1 N7 2.002(4) . ?
Cu1 O1 2.40(3) . ?
Cu1 O1 2.40(3) 3_656 ?
Cu1 O1A 2.432(9) 3_656 ?
Cu1 O1A 2.432(9) . ?
C1 C2 1.343(6) . ?
C1 N1 1.390(6) . ?
C2 N6 1.381(6) . ?
C2 N5 1.387(6) . ?
C3 C4 1.341(7) . ?
C3 N6 1.402(7) . ?
C4 N2 1.383(7) . ?
C5 N2 1.285(6) . ?
C5 N6 1.347(6) . ?
C5 N4 1.398(7) . ?
C6 C7 1.357(8) . ?
C6 N4 1.367(7) . ?
C7 N3 1.384(7) . ?
C8 N3 1.296(7) . ?
C8 N4 1.357(6) . ?
C8 N5 1.397(6) . ?
C9 N1 1.293(6) . ?
C9 N5 1.357(6) . ?
C10 N7 1.304(6) . ?
C10 N10 1.345(5) . ?
C11 N9 1.305(6) . ?
C11 N12 1.353(6) . ?
C11 N10 1.397(5) . ?
C12 C13 1.353(7) . ?
C12 N9 1.391(6) . ?
C13 N12 1.390(6) . ?
C14 N8 1.284(6) . ?
C14 N11 1.362(6) . ?
C14 N12 1.391(6) . ?
C15 C16 1.349(6) . ?
C15 N8 1.375(6) . ?
C16 N11 1.398(6) . ?
C17 C18 1.353(6) . ?
C17 N10 1.379(6) . ?
C17 N11 1.382(6) . ?
C18 N7 1.384(6) . ?
C19 C20 1.420(9) . ?
C20 N14 1.103(9) . ?
N13 O2 1.232(17) . ?
N13 O1 1.241(17) . ?
N13 O3 1.25(2) . ?
N13A O2A 1.231(9) . ?
N13A O1A 1.245(8) . ?
N13A O3A 1.245(11) . ?
