#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:20:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060571.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_7060571
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            'C36 H30 Cu2 N14 O8'
_chemical_formula_weight         913.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                103.632(10)
_cell_angle_beta                 90.299(7)
_cell_angle_gamma                113.845(14)
_cell_formula_units_Z            1
_cell_length_a                   7.5121(4)
_cell_length_b                   8.9971(15)
_cell_length_c                   15.7735(12)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5710
_cell_measurement_theta_min      3.1810
_cell_volume                     941.5(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.984
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85555
_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            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0499
_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)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3140
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00909e2.cif
_cod_data_source_block           str_2
_cod_depositor_comments
'Adding full bibliography for 7060567--7060574.cif.'
_cod_database_code               7060571
_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   0.778
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.45320(10) 0.57443(10) 0.07303(4) 0.0350(2) Uani 1 1 d . . . . .
C1 C 0.5178(8) 0.8496(8) 0.2457(4) 0.0443(15) Uani 1 1 d . . . . .
H1 H 0.5759 0.9284 0.2138 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5425(9) 0.8848(8) 0.3340(4) 0.0457(15) Uani 1 1 d . . . . .
H2 H 0.6155 0.9881 0.3735 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4076(8) 0.6923(7) 0.4337(3) 0.0341(12) Uani 1 1 d . . . . .
C4 C 0.4135(9) 0.6932(8) 0.5658(3) 0.0452(15) Uani 1 1 d . . . . .
H4 H 0.4457 0.7309 0.6264 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2886(8) 0.5345(7) 0.5248(3) 0.0346(12) Uani 1 1 d . . . . .
C6 C 0.0308(8) 0.1938(8) 0.2536(4) 0.0461(15) Uani 1 1 d . . . . .
H6 H -0.0530 0.0836 0.2250 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1205(8) 0.3131(8) 0.2124(3) 0.0449(15) Uani 1 1 d . . . . .
H7 H 0.1120 0.3024 0.1522 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1945(8) 0.4087(7) 0.3559(3) 0.0342(12) Uani 1 1 d . . . . .
C9 C 0.3514(8) 0.6191(7) 0.2751(3) 0.0329(12) Uani 1 1 d . . . . .
C10 C 0.1795(8) 0.4022(7) 0.5682(3) 0.0354(13) Uani 1 1 d . . . . .
C11 C 0.1554(12) 0.3433(10) 0.7016(4) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.2006 0.3752 0.7610 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0015(10) 0.1940(9) 0.6710(4) 0.0569(18) Uani 1 1 d . . . . .
H12 H -0.0598 0.1245 0.7075 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0700(10) 0.1498(9) 0.5850(4) 0.0593(17) Uani 1 1 d . . . . .
H13 H -0.1779 0.0487 0.5612 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0212(9) 0.2554(9) 0.5334(4) 0.0523(17) Uani 1 1 d . . . . .
H14 H -0.0255 0.2264 0.4744 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8539(8) 0.7043(7) 0.0468(3) 0.0376(13) Uani 1 1 d . . . . .
C16 C 1.0647(9) 0.8262(10) 0.0701(4) 0.073(2) Uani 1 1 d . . . . .
H16C H 1.1248 0.7951 0.1128 0.110 Uiso 1 1 calc R U . . .
H16B H 1.0730 0.9375 0.0942 0.110 Uiso 1 1 calc R U . . .
H16A H 1.1313 0.8239 0.0184 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5490(8) 0.2953(7) 0.0725(4) 0.0384(13) Uani 1 1 d . . . . .
C18 C 0.5780(10) 0.1782(8) 0.1194(4) 0.0569(17) Uani 1 1 d . . . . .
H18C H 0.6754 0.2425 0.1691 0.085 Uiso 1 1 calc R U . . .
H18A H 0.6205 0.1032 0.0801 0.085 Uiso 1 1 calc R U . . .
H18B H 0.4566 0.1142 0.1391 0.085 Uiso 1 1 calc R U . . .
N1 N 0.3953(7) 0.6816(6) 0.2078(3) 0.0394(11) Uani 1 1 d . . . . .
N2 N 0.4895(7) 0.7950(6) 0.5097(3) 0.0471(13) Uani 1 1 d . . . . .
N3 N 0.0761(7) 0.2523(6) 0.3435(3) 0.0454(12) Uani 1 1 d . . . . .
N4 N 0.2291(6) 0.4565(6) 0.2785(3) 0.0350(10) Uani 1 1 d . . . . .
N5 N 0.4345(7) 0.7323(6) 0.3525(3) 0.0360(10) Uani 1 1 d . . . . .
N6 N 0.2848(6) 0.5330(5) 0.4339(2) 0.0311(10) Uani 1 1 d . . . . .
N7 N 0.2504(9) 0.4485(8) 0.6532(3) 0.0658(16) Uani 1 1 d . . . . .
O1 O 0.1862(5) 0.4041(6) 0.0252(2) 0.0444(10) Uani 1 1 d . . . . .
O2 O 0.4263(6) 0.7264(6) 0.0080(3) 0.0520(11) Uani 1 1 d . . . . .
O3 O 0.7352(5) 0.7240(5) 0.0992(2) 0.0460(10) Uani 1 1 d . . . . .
O4 O 0.5024(5) 0.4053(5) 0.1167(2) 0.0451(10) 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
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
O2 Cu1 O4 168.22(15) . . ?
O2 Cu1 O3 88.02(18) . . ?
O4 Cu1 O3 89.39(17) . . ?
O2 Cu1 O1 91.07(18) . . ?
O4 Cu1 O1 89.21(17) . . ?
O3 Cu1 O1 168.68(14) . . ?
O2 Cu1 N1 101.90(16) . . ?
O4 Cu1 N1 89.66(16) . . ?
O3 Cu1 N1 91.65(16) . . ?
O1 Cu1 N1 99.58(16) . . ?
O2 Cu1 Cu1 86.54(12) . 2_665 ?
O4 Cu1 Cu1 81.81(11) . 2_665 ?
O3 Cu1 Cu1 85.73(11) . 2_665 ?
O1 Cu1 Cu1 82.95(11) . 2_665 ?
N1 Cu1 Cu1 171.09(12) . 2_665 ?
C2 C1 N1 112.0(5) . . ?
C1 C2 N5 104.4(5) . . ?
N2 C3 N6 116.2(5) . . ?
N2 C3 N5 125.8(5) . . ?
N6 C3 N5 118.0(5) . . ?
C5 C4 N2 113.9(4) . . ?
C4 C5 N6 103.8(4) . . ?
C4 C5 C10 125.6(5) . . ?
N6 C5 C10 130.6(5) . . ?
C7 C6 N3 112.4(5) . . ?
C6 C7 N4 105.2(5) . . ?
N3 C8 N4 112.6(5) . . ?
N3 C8 N6 130.2(5) . . ?
N4 C8 N6 117.2(5) . . ?
N1 C9 N5 113.7(5) . . ?
N1 C9 N4 129.8(5) . . ?
N5 C9 N4 116.5(4) . . ?
N7 C10 C14 121.6(5) . . ?
N7 C10 C5 110.5(5) . . ?
C14 C10 C5 127.8(5) . . ?
N7 C11 C12 125.1(6) . . ?
C13 C12 C11 117.4(6) . . ?
C12 C13 C14 119.4(7) . . ?
C10 C14 C13 120.1(6) . . ?
O1 C15 O3 126.7(5) 2_665 . ?
O1 C15 C16 115.8(5) 2_665 . ?
O3 C15 C16 117.4(5) . . ?
O4 C17 O2 125.8(5) . 2_665 ?
O4 C17 C18 116.6(5) . . ?
O2 C17 C18 117.5(5) 2_665 . ?
C9 N1 C1 103.2(4) . . ?
C9 N1 Cu1 131.6(4) . . ?
C1 N1 Cu1 115.3(3) . . ?
C3 N2 C4 102.0(5) . . ?
C8 N3 C6 104.2(4) . . ?
C8 N4 C7 105.6(5) . . ?
C8 N4 C9 123.3(4) . . ?
C7 N4 C9 131.2(4) . . ?
C9 N5 C2 106.8(4) . . ?
C9 N5 C3 123.4(5) . . ?
C2 N5 C3 129.9(5) . . ?
C3 N6 C8 121.6(4) . . ?
C3 N6 C5 104.1(4) . . ?
C8 N6 C5 134.2(5) . . ?
C11 N7 C10 116.5(6) . . ?
C15 O1 Cu1 124.0(3) 2_665 . ?
C17 O2 Cu1 120.0(4) 2_665 . ?
C15 O3 Cu1 120.7(4) . . ?
C17 O4 Cu1 125.7(3) . . ?
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 O2 1.960(4) . ?
Cu1 O4 1.968(4) . ?
Cu1 O3 1.973(4) . ?
Cu1 O1 1.973(4) . ?
Cu1 N1 2.240(4) . ?
Cu1 Cu1 2.6307(13) 2_665 ?
C1 C2 1.348(8) . ?
C1 N1 1.390(7) . ?
C2 N5 1.385(7) . ?
C3 N2 1.296(7) . ?
C3 N6 1.357(7) . ?
C3 N5 1.404(6) . ?
C4 C5 1.346(8) . ?
C4 N2 1.383(7) . ?
C5 N6 1.431(6) . ?
C5 C10 1.469(8) . ?
C6 C7 1.333(8) . ?
C6 N3 1.379(7) . ?
C7 N4 1.387(7) . ?
C8 N3 1.291(7) . ?
C8 N4 1.379(6) . ?
C8 N6 1.398(7) . ?
C9 N1 1.299(6) . ?
C9 N5 1.346(7) . ?
C9 N4 1.392(7) . ?
C10 N7 1.343(7) . ?
C10 C14 1.357(8) . ?
C11 N7 1.338(8) . ?
C11 C12 1.355(10) . ?
C12 C13 1.354(9) . ?
C13 C14 1.372(9) . ?
C15 O1 1.253(7) 2_665 ?
C15 O3 1.255(6) . ?
C15 C16 1.498(8) . ?
C17 O4 1.243(6) . ?
C17 O2 1.265(6) 2_665 ?
C17 C18 1.503(7) . ?
O1 C15 1.253(7) 2_665 ?
O2 C17 1.265(6) 2_665 ?
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
C7 H7 O1 0.93 2.37 3.234(7) 154.1 .
C14 H14 N3 0.93 2.24 3.021(8) 141.6 .
