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#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060065.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_7060065
loop_
_publ_author_name
Mahesha,
'Hema, M. K.'
'Karthik, C. S.'
'Pampa, K. J.'
'Mallu, P.'
'Lokanath, N. K.'
_publ_section_title
;
 Solvent induced mononuclear and dinuclear mixed ligand Cu(ii) complex:
 structural diversity, supramolecular packing polymorphism and molecular
 docking studies
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18048
_journal_page_last               18068
_journal_paper_doi               10.1039/D0NJ03567J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C19 H12 Cu F3 N O3'
_chemical_formula_sum            'C19 H12 Cu F3 N O3'
_chemical_formula_weight         422.84
_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
_audit_creation_date             2020-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-19 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.357(9)
_cell_angle_beta                 104.883(11)
_cell_angle_gamma                94.191(8)
_cell_formula_units_Z            2
_cell_length_a                   7.894(3)
_cell_length_b                   10.729(4)
_cell_length_c                   11.479(4)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.098
_cell_volume                     859.9(6)
_computing_data_collection       'CrystalClear-SM Expert  (Rigaku)'
_computing_data_reduction        'd*trek  (Rigaku)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5046
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.098
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0651
_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)+(0.1137P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2864
_reflns_number_total             3847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03567j2.cif
_cod_data_source_block           polymorph1
_cod_depositor_comments
'Adding full bibliography for 7060065--7060066.cif.'
_cod_database_code               7060065
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C6(H6), C8(H8), C17(H17), C10(H10), C15(H15), C12(H12),
 C16(H16), C9(H9), C13(H13), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu Cu 0.40991(6) 0.11782(4) 0.07924(4) 0.0414(2) Uani 1 1 d . . . . .
O1 O 0.3509(4) -0.0795(3) 0.0136(3) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.4604(4) 0.3129(3) 0.1340(3) 0.0465(7) Uani 1 1 d . . . . .
O2 O 0.5617(4) 0.1298(3) 0.2484(3) 0.0438(6) Uani 1 1 d . . . . .
N1 N 0.1915(5) 0.0971(4) -0.0626(3) 0.0434(8) Uani 1 1 d . . . . .
C2 C 0.6348(5) 0.2418(4) 0.3459(4) 0.0422(8) Uani 1 1 d . . . . .
C18 C 0.1918(5) -0.1275(4) -0.0766(4) 0.0432(9) Uani 1 1 d . . . . .
C19 C 0.1020(5) -0.0348(4) -0.1205(4) 0.0420(9) Uani 1 1 d . . . . .
C4 C 0.5521(5) 0.4035(4) 0.2449(4) 0.0423(8) Uani 1 1 d . . . . .
C5 C 0.5675(6) 0.5465(4) 0.2572(4) 0.0448(9) Uani 1 1 d . . . . .
C3 C 0.6355(6) 0.3726(4) 0.3534(4) 0.0479(10) Uani 1 1 d . . . . .
H3 H 0.693505 0.444256 0.433575 0.057 Uiso 1 1 calc R . . . .
C11 C 0.1167(6) 0.1896(5) -0.0988(4) 0.0533(11) Uani 1 1 d . . . . .
H11 H 0.176991 0.279425 -0.059253 0.064 Uiso 1 1 calc R . . . .
C14 C -0.0673(6) -0.0765(5) -0.2177(4) 0.0544(11) Uani 1 1 d . . . . .
C6 C 0.6997(7) 0.6515(5) 0.3571(5) 0.0593(12) Uani 1 1 d . . . . .
H6 H 0.780667 0.632725 0.420477 0.071 Uiso 1 1 calc R . . . .
C8 C 0.5923(8) 0.8122(5) 0.2696(5) 0.0639(13) Uani 1 1 d . . . . .
H8 H 0.599204 0.900856 0.274284 0.077 Uiso 1 1 calc R . . . .
C17 C 0.1065(6) -0.2631(5) -0.1337(4) 0.0529(11) Uani 1 1 d . . . . .
H17 H 0.161393 -0.326949 -0.108387 0.064 Uiso 1 1 calc R . . . .
C10 C 0.4520(8) 0.5791(5) 0.1633(5) 0.0664(14) Uani 1 1 d . . . . .
H10 H 0.364793 0.510685 0.094088 0.080 Uiso 1 1 calc R . . . .
C15 C -0.1467(6) -0.2152(6) -0.2711(5) 0.0649(14) Uani 1 1 d . . . . .
H15 H -0.257410 -0.245887 -0.335194 0.078 Uiso 1 1 calc R . . . .
C12 C -0.0492(7) 0.1567(6) -0.1941(5) 0.0654(13) Uani 1 1 d . . . . .
H12 H -0.097233 0.223992 -0.217397 0.079 Uiso 1 1 calc R . . . .
C16 C -0.0626(7) -0.3048(5) -0.2296(5) 0.0630(13) Uani 1 1 d . . . . .
H16 H -0.118034 -0.395697 -0.265341 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4639(8) 0.7101(5) 0.1704(5) 0.0687(14) Uani 1 1 d . . . . .
H9 H 0.383615 0.729424 0.107114 0.082 Uiso 1 1 calc R . . . .
C13 C -0.1408(7) 0.0255(7) -0.2532(5) 0.0662(14) Uani 1 1 d . . . . .
H13 H -0.251316 0.003439 -0.316536 0.079 Uiso 1 1 calc R . . . .
C7 C 0.7121(8) 0.7831(5) 0.3631(5) 0.0701(14) Uani 1 1 d . . . . .
H7 H 0.801106 0.852030 0.430100 0.084 Uiso 1 1 calc R . . . .
F1 F 0.8562(5) 0.1459(4) 0.4460(3) 0.0923(11) Uani 1 1 d . . . . .
F2 F 0.6243(6) 0.1496(5) 0.5020(3) 0.1001(13) Uani 1 1 d . . . . .
F3 F 0.8101(7) 0.3328(3) 0.5720(3) 0.1178(18) Uani 1 1 d . . . . .
C1 C 0.7330(7) 0.2206(5) 0.4683(4) 0.0549(11) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1 Cu O1 85.36(11) . 2_655 ?
O1 Cu O2 91.60(11) . . ?
O1 Cu N1 84.30(13) . . ?
O3 Cu O1 94.28(12) . 2_655 ?
O3 Cu O1 176.53(10) . . ?
O3 Cu O2 91.86(12) . . ?
O3 Cu N1 92.54(13) . . ?
O2 Cu O1 91.41(11) . 2_655 ?
O2 Cu N1 159.65(14) . . ?
N1 Cu O1 108.05(12) . 2_655 ?
Cu O1 Cu 94.64(11) . 2_655 ?
C18 O1 Cu 112.6(2) . 2_655 ?
C18 O1 Cu 111.2(3) . . ?
C4 O3 Cu 129.0(3) . . ?
C2 O2 Cu 123.6(3) . . ?
C19 N1 Cu 110.4(3) . . ?
C11 N1 Cu 130.7(3) . . ?
C11 N1 C19 118.6(4) . . ?
O2 C2 C3 129.1(4) . . ?
O2 C2 C1 112.3(3) . . ?
C3 C2 C1 118.6(4) . . ?
O1 C18 C19 118.2(4) . . ?
O1 C18 C17 124.7(4) . . ?
C17 C18 C19 117.1(4) . . ?
N1 C19 C18 115.0(3) . . ?
N1 C19 C14 122.6(4) . . ?
C14 C19 C18 122.4(4) . . ?
O3 C4 C5 116.6(4) . . ?
O3 C4 C3 122.9(4) . . ?
C3 C4 C5 120.5(4) . . ?
C6 C5 C4 122.7(4) . . ?
C10 C5 C4 119.8(4) . . ?
C10 C5 C6 117.4(4) . . ?
C2 C3 C4 123.2(4) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.3(5) . . ?
C12 C11 H11 118.8 . . ?
C15 C14 C19 117.7(5) . . ?
C15 C14 C13 125.7(4) . . ?
C13 C14 C19 116.6(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
F1 C1 C2 111.2(4) . . ?
F1 C1 F2 104.2(4) . . ?
F2 C1 C2 111.3(4) . . ?
F3 C1 C2 114.8(4) . . ?
F3 C1 F1 107.7(5) . . ?
F3 C1 F2 107.0(5) . . ?
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 O1 2.387(3) 2_655 ?
Cu O1 1.944(3) . ?
Cu O3 1.930(3) . ?
Cu O2 1.955(3) . ?
Cu N1 1.978(3) . ?
O1 C18 1.329(5) . ?
O3 C4 1.270(5) . ?
O2 C2 1.272(4) . ?
N1 C19 1.367(5) . ?
N1 C11 1.329(5) . ?
C2 C3 1.373(6) . ?
C2 C1 1.525(5) . ?
C18 C19 1.425(6) . ?
C18 C17 1.392(6) . ?
C19 C14 1.419(5) . ?
C4 C5 1.482(5) . ?
C4 C3 1.416(6) . ?
C5 C6 1.395(6) . ?
C5 C10 1.390(6) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.397(6) . ?
C14 C15 1.409(8) . ?
C14 C13 1.413(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(7) . ?
C8 C7 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.412(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(8) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
F1 C1 1.322(6) . ?
F2 C1 1.325(6) . ?
F3 C1 1.309(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349986
