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#$Date: 2024-01-03 03:41:46 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062940.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_7062940
loop_
_publ_author_name
'Uvarova, Marina A.'
'Lutsenko, Irina A.'
'Shmelev, Maxim A.'
'Nefedov, Sergey E.'
'Bekker, Olga B.'
'Lashkin, Arseniy I.'
'Shender, Victoria O.'
'Eremenko, Igor L.'
_publ_section_title
;
 Research of the influence of anions in complexes [CuPhen(Hpz)2X2] (X =
 CF3COO−, Otf−, Cl−) on the structure and bioactivity
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              717
_journal_page_last               723
_journal_paper_doi               10.1039/D3NJ04903E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C22 H16 Cu F6 N6 O4'
_chemical_formula_weight         605.95
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                78.050(3)
_cell_angle_beta                 72.589(3)
_cell_angle_gamma                76.521(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1267(17)
_cell_length_b                   10.9088(18)
_cell_length_c                   12.076(2)
_cell_measurement_reflns_used    1531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.44
_cell_volume                     1224.2(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.911
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_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            8632
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.402
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       prizm
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0629
_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)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3864
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04903e2.cif
_cod_data_source_block           1
_cod_database_code               7062940
_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   0.799
_shelx_estimated_absorpt_t_max   0.828
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 0.72448(5) 0.75342(4) 0.73490(4) 0.03262(16) Uani 1 1 d . . . . .
O1 O 0.5445(3) 0.6685(3) 0.6954(3) 0.0554(8) Uani 1 1 d . . . . .
O2 O 0.4869(4) 0.5170(5) 0.8446(5) 0.132(2) Uani 1 1 d . . . . .
O3 O 0.8792(3) 0.8473(3) 0.7847(2) 0.0437(7) Uani 1 1 d . . . . .
O4 O 1.0321(4) 0.9215(4) 0.6218(3) 0.0808(12) Uani 1 1 d . . . . .
F1 F 0.4096(15) 0.5258(17) 0.6020(13) 0.208(8) Uani 0.5 1 d . . P A 1
F2 F 0.2793(8) 0.4845(7) 0.7807(9) 0.081(3) Uani 0.5 1 d . . P A 1
F3 F 0.2592(8) 0.6720(7) 0.6972(10) 0.076(3) Uani 0.5 1 d . . P A 1
F1A F 0.3264(12) 0.4619(12) 0.7305(10) 0.109(4) Uiso 0.5 1 d . . P A 2
F2A F 0.2481(14) 0.6525(13) 0.7436(10) 0.109(5) Uiso 0.5 1 d . . P A 2
F3A F 0.3819(10) 0.5961(8) 0.5911(9) 0.089(3) Uiso 0.5 1 d . . P A 2
F4 F 1.0616(3) 0.8563(3) 0.9027(3) 0.0847(10) Uani 1 1 d . . . . .
F5 F 0.9994(3) 1.0497(3) 0.8366(3) 0.0783(9) Uani 1 1 d . . . . .
F6 F 1.1943(3) 0.9417(3) 0.7479(3) 0.0709(9) Uani 1 1 d . . . . .
N1 N 0.8090(3) 0.5862(3) 0.8216(3) 0.0333(7) Uani 1 1 d . . . . .
N2 N 0.7480(4) 0.4844(3) 0.8664(4) 0.0598(11) Uani 1 1 d . . . . .
H2A H 0.6635 0.4802 0.8631 0.072 Uiso 1 1 calc R U . . .
N3 N 0.8495(3) 0.7104(3) 0.5759(3) 0.0376(7) Uani 1 1 d . . . . .
N4 N 0.9617(4) 0.7640(4) 0.5123(3) 0.0504(9) Uani 1 1 d . . . . .
H4A H 0.9945 0.8192 0.5358 0.061 Uiso 1 1 calc R U . . .
N5 N 0.5685(3) 0.8061(3) 0.8820(2) 0.0309(7) Uani 1 1 d . . . . .
N6 N 0.6324(3) 0.9300(3) 0.6637(2) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.4776(5) 0.5862(5) 0.7496(5) 0.0627(15) Uani 1 1 d . . . . .
C2 C 0.3594(6) 0.5705(5) 0.7043(5) 0.0681(15) Uani 1 1 d . . . . .
C3 C 0.9835(4) 0.8973(4) 0.7282(3) 0.0426(10) Uani 1 1 d . . . . .
C4 C 1.0616(4) 0.9358(4) 0.8021(4) 0.0471(10) Uani 1 1 d . . . . .
C5 C 0.8307(5) 0.3897(4) 0.9167(4) 0.0559(12) Uani 1 1 d . . . . .
H5A H 0.8085 0.3085 0.9535 0.067 Uiso 1 1 calc R U . . .
C6 C 0.9502(5) 0.4287(4) 0.9063(4) 0.0453(10) Uani 1 1 d . . . . .
H6A H 1.0289 0.3825 0.9339 0.054 Uiso 1 1 calc R U . . .
C7 C 0.9331(4) 0.5523(4) 0.8457(4) 0.0433(10) Uani 1 1 d . . . . .
H7A H 1.0016 0.6055 0.8245 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8366(5) 0.6347(4) 0.5092(4) 0.0494(11) Uani 1 1 d . . . . .
H8A H 0.7659 0.5839 0.5307 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9401(6) 0.6390(5) 0.4033(4) 0.0680(16) Uani 1 1 d . . . . .
H9A H 0.9538 0.5930 0.3409 0.082 Uiso 1 1 calc R U . . .
C10 C 1.0164(6) 0.7219(6) 0.4082(4) 0.0691(16) Uani 1 1 d . . . . .
H10A H 1.0952 0.7464 0.3486 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6679(4) 0.9924(4) 0.5547(3) 0.0391(9) Uani 1 1 d . . . . .
H11A H 0.7472 0.9543 0.4993 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5935(4) 1.1110(4) 0.5188(4) 0.0462(10) Uani 1 1 d . . . . .
H12A H 0.6236 1.1529 0.4409 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4775(5) 1.1670(4) 0.5952(4) 0.0457(10) Uani 1 1 d . . . . .
H13A H 0.4252 1.2469 0.5704 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4354(4) 1.1051(3) 0.7121(3) 0.0356(8) Uani 1 1 d . . . . .
C15 C 0.5176(4) 0.9863(3) 0.7410(3) 0.0297(8) Uani 1 1 d . . . . .
C16 C 0.4835(4) 0.9194(3) 0.8592(3) 0.0301(8) Uani 1 1 d . . . . .
C17 C 0.3175(4) 1.1554(4) 0.8005(4) 0.0440(10) Uani 1 1 d . . . . .
H17A H 0.2597 1.2341 0.7806 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2862(4) 1.0937(4) 0.9119(4) 0.0414(9) Uani 1 1 d . . . . .
H18A H 0.2086 1.1307 0.9693 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3689(4) 0.9734(4) 0.9439(3) 0.0352(8) Uani 1 1 d . . . . .
C20 C 0.3441(4) 0.9049(4) 1.0592(3) 0.0409(9) Uani 1 1 d . . . . .
H20A H 0.2684 0.9376 1.1203 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4303(4) 0.7911(4) 1.0817(3) 0.0414(9) Uani 1 1 d . . . . .
H21A H 0.4141 0.7440 1.1585 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5421(4) 0.7444(4) 0.9918(3) 0.0371(9) Uani 1 1 d . . . . .
H22A H 0.6016 0.6658 1.0092 0.045 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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
N3 Cu1 N1 92.40(12) . . ?
N3 Cu1 N6 93.20(12) . . ?
N1 Cu1 N6 173.99(12) . . ?
N3 Cu1 N5 169.81(12) . . ?
N1 Cu1 N5 94.61(12) . . ?
N6 Cu1 N5 80.14(11) . . ?
N3 Cu1 O3 97.95(12) . . ?
N1 Cu1 O3 86.61(11) . . ?
N6 Cu1 O3 90.44(11) . . ?
N5 Cu1 O3 89.86(11) . . ?
N3 Cu1 O1 87.13(12) . . ?
N1 Cu1 O1 95.71(11) . . ?
N6 Cu1 O1 86.77(11) . . ?
N5 Cu1 O1 84.82(11) . . ?
O3 Cu1 O1 174.34(10) . . ?
C1 O1 Cu1 132.4(3) . . ?
C3 O3 Cu1 134.7(3) . . ?
C7 N1 N2 104.4(3) . . ?
C7 N1 Cu1 129.6(3) . . ?
N2 N1 Cu1 126.1(3) . . ?
C5 N2 N1 111.7(4) . . ?
C8 N3 N4 104.9(3) . . ?
C8 N3 Cu1 129.7(3) . . ?
N4 N3 Cu1 125.2(3) . . ?
C10 N4 N3 110.9(4) . . ?
C22 N5 C16 118.0(3) . . ?
C22 N5 Cu1 129.0(3) . . ?
C16 N5 Cu1 113.0(2) . . ?
C11 N6 C15 117.5(3) . . ?
C11 N6 Cu1 129.3(3) . . ?
C15 N6 Cu1 113.2(2) . . ?
O1 C1 O2 128.1(5) . . ?
O1 C1 C2 117.3(5) . . ?
O2 C1 C2 114.4(4) . . ?
F1A C2 F2A 108.0(9) . . ?
F1A C2 F3A 104.6(8) . . ?
F2A C2 F3A 104.2(8) . . ?
F3 C2 F1 110.4(10) . . ?
F3 C2 F2 99.8(6) . . ?
F1 C2 F2 106.4(10) . . ?
F1A C2 C1 116.2(8) . . ?
F2A C2 C1 108.7(8) . . ?
F3A C2 C1 114.3(6) . . ?
F3 C2 C1 116.0(6) . . ?
F1 C2 C1 111.1(8) . . ?
F2 C2 C1 112.3(5) . . ?
O4 C3 O3 129.7(4) . . ?
O4 C3 C4 114.8(4) . . ?
O3 C3 C4 115.5(3) . . ?
F6 C4 F5 107.4(4) . . ?
F6 C4 F4 106.5(4) . . ?
F5 C4 F4 104.0(4) . . ?
F6 C4 C3 113.7(4) . . ?
F5 C4 C3 111.7(4) . . ?
F4 C4 C3 112.9(4) . . ?
C6 C5 N2 108.3(4) . . ?
C5 C6 C7 104.3(4) . . ?
N1 C7 C6 111.4(4) . . ?
N3 C8 C9 111.1(5) . . ?
C10 C9 C8 105.3(4) . . ?
N4 C10 C9 107.8(4) . . ?
N6 C11 C12 122.7(4) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C14 119.5(4) . . ?
C15 C14 C13 116.5(3) . . ?
C15 C14 C17 118.9(3) . . ?
C13 C14 C17 124.6(4) . . ?
N6 C15 C14 123.7(3) . . ?
N6 C15 C16 116.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
N5 C16 C19 123.5(3) . . ?
N5 C16 C15 116.8(3) . . ?
C19 C16 C15 119.6(3) . . ?
C18 C17 C14 121.6(4) . . ?
C17 C18 C19 120.6(4) . . ?
C16 C19 C20 116.8(4) . . ?
C16 C19 C18 119.6(3) . . ?
C20 C19 C18 123.6(4) . . ?
C21 C20 C19 119.3(4) . . ?
C20 C21 C22 120.0(3) . . ?
N5 C22 C21 122.4(4) . . ?
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 N3 2.037(3) . ?
Cu1 N1 2.043(3) . ?
Cu1 N6 2.068(3) . ?
Cu1 N5 2.074(3) . ?
Cu1 O3 2.331(3) . ?
Cu1 O1 2.429(3) . ?
O1 C1 1.211(5) . ?
O2 C1 1.252(6) . ?
O3 C3 1.250(5) . ?
O4 C3 1.227(5) . ?
F1 C2 1.335(12) . ?
F2 C2 1.392(8) . ?
F3 C2 1.324(9) . ?
F1A C2 1.258(12) . ?
F2A C2 1.297(14) . ?
F3A C2 1.298(11) . ?
F4 C4 1.338(5) . ?
F5 C4 1.344(5) . ?
F6 C4 1.318(5) . ?
N1 C7 1.326(5) . ?
N1 N2 1.334(4) . ?
N2 C5 1.334(5) . ?
N3 C8 1.318(5) . ?
N3 N4 1.351(5) . ?
N4 C10 1.342(6) . ?
N5 C22 1.335(4) . ?
N5 C16 1.360(4) . ?
N6 C11 1.336(4) . ?
N6 C15 1.363(4) . ?
C1 C2 1.513(8) . ?
C3 C4 1.527(6) . ?
C5 C6 1.338(6) . ?
C6 C7 1.394(6) . ?
C8 C9 1.390(6) . ?
C9 C10 1.338(8) . ?
C11 C12 1.391(5) . ?
C12 C13 1.362(6) . ?
C13 C14 1.417(5) . ?
C14 C15 1.406(5) . ?
C14 C17 1.428(5) . ?
C15 C16 1.442(5) . ?
C16 C19 1.401(5) . ?
C17 C18 1.353(6) . ?
C18 C19 1.430(6) . ?
C19 C20 1.417(5) . ?
C20 C21 1.369(6) . ?
C21 C22 1.395(5) . ?
