#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060066.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_7060066
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, C2 H4 O2'
_chemical_formula_sum            'C21 H16 Cu F3 N O5'
_chemical_formula_weight         482.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 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
;
2020-09-12 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.640(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.560(2)
_cell_length_b                   22.750(5)
_cell_length_c                   11.020(3)
_cell_measurement_reflns_used    10973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      3.156
_cell_volume                     1994.8(8)
_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 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10973
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0847
_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)+(0.1114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             4457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03567j2.cif
_cod_data_source_block           polymorph2
_cod_depositor_comments
;
Adding full bibliography for 7060065--7060066.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H32 Cu2 F6 N2 O10'
_cod_original_formula_weight         965.77
_cod_original_formula_moiety         '2(C19 H12 Cu F3 N O3), 2(C2 H4 O2)'
_cod_original_formula_units_Z            2
_cod_database_code               7060066
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C3(H3), C15(H15), C16(H16), C17(H17), C10(H10), C6(H6),
 C13(H13), C12(H12), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.58993(9) 0.65266(3) 0.73671(7) 0.0538(3) Uani 1 1 d . . . . .
O3 O 0.6053(6) 0.57475(15) 0.8082(4) 0.0618(11) Uani 1 1 d . . . . .
O1 O 0.6026(5) 0.73483(16) 0.6926(4) 0.0559(10) Uani 1 1 d . . . . .
O2 O 0.6547(5) 0.62590(16) 0.5960(4) 0.0573(10) Uani 1 1 d . . . . .
C8 C 0.8623(11) 0.5556(4) 0.2572(7) 0.086(2) Uani 1 1 d . . . . .
H8 H 0.903447 0.551679 0.190444 0.104 Uiso 1 1 calc R . . . .
O4 O 0.2946(6) 0.65226(18) 0.5805(5) 0.0671(12) Uani 1 1 d . . . . .
N1 N 0.5307(6) 0.68510(19) 0.8806(4) 0.0496(11) Uani 1 1 d . . . . .
C11 C 0.4983(9) 0.6571(2) 0.9731(6) 0.0598(16) Uani 1 1 d . . . . .
H11 H 0.504314 0.616280 0.976598 0.072 Uiso 1 1 calc R . . . .
O5 O 0.1727(7) 0.7361(2) 0.4910(4) 0.0796(14) Uani 1 1 d . . . . .
H5 H 0.149159 0.737496 0.556601 0.119 Uiso 1 1 calc GR . . . .
C3 C 0.7055(8) 0.5262(2) 0.6598(6) 0.0578(15) Uani 1 1 d . . . . .
H3 H 0.742263 0.490024 0.641133 0.069 Uiso 1 1 calc R . . . .
C4 C 0.6960(7) 0.5746(3) 0.5749(5) 0.0532(13) Uani 1 1 d . . . . .
C19 C 0.5252(7) 0.7451(2) 0.8738(5) 0.0488(12) Uani 1 1 d . . . . .
C14 C 0.4821(8) 0.7790(3) 0.9670(6) 0.0564(14) Uani 1 1 d . . . . .
C15 C 0.4800(9) 0.8409(2) 0.9514(7) 0.0642(17) Uani 1 1 d . . . . .
H15 H 0.451495 0.864968 1.008218 0.077 Uiso 1 1 calc R . . . .
F1 F 0.7010(14) 0.43001(19) 0.8087(6) 0.198(4) Uani 1 1 d . . . . .
C5 C 0.7532(7) 0.5669(3) 0.4633(5) 0.0539(14) Uani 1 1 d . . . . .
C16 C 0.5190(8) 0.8647(3) 0.8551(6) 0.0629(16) Uani 1 1 d . . . . .
H16 H 0.516203 0.905385 0.847523 0.075 Uiso 1 1 calc R . . . .
C17 C 0.5637(8) 0.8320(2) 0.7651(6) 0.0586(15) Uani 1 1 d . . . . .
H17 H 0.592077 0.850648 0.701014 0.070 Uiso 1 1 calc R . . . .
F3 F 0.5790(9) 0.4717(3) 0.9096(8) 0.167(3) Uani 1 1 d . . . . .
C2 C 0.6626(8) 0.5307(2) 0.7676(6) 0.0552(14) Uani 1 1 d . . . . .
C10 C 0.7930(8) 0.6167(3) 0.4100(6) 0.0670(17) Uani 1 1 d . . . . .
H10 H 0.783703 0.653727 0.442631 0.080 Uiso 1 1 calc R . . . .
C6 C 0.7663(9) 0.5127(3) 0.4123(7) 0.0714(18) Uani 1 1 d . . . . .
H6 H 0.740653 0.479141 0.449374 0.086 Uiso 1 1 calc R . . . .
C1 C 0.6880(10) 0.4782(3) 0.8558(6) 0.0640(17) Uani 1 1 d . . . . .
C21 C 0.2549(9) 0.6874(3) 0.4918(7) 0.0634(16) Uani 1 1 d . . . . .
C13 C 0.4440(9) 0.7476(3) 1.0629(6) 0.0685(17) Uani 1 1 d . . . . .
H13 H 0.411639 0.767676 1.123300 0.082 Uiso 1 1 calc R . . . .
C18 C 0.5646(7) 0.7704(2) 0.7737(6) 0.0530(13) Uani 1 1 d . . . . .
C12 C 0.4545(9) 0.6880(3) 1.0670(6) 0.0683(17) Uani 1 1 d . . . . .
H12 H 0.432718 0.667434 1.131981 0.082 Uiso 1 1 calc R . . . .
C7 C 0.8159(10) 0.5071(4) 0.3084(7) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.818122 0.470259 0.272681 0.105 Uiso 1 1 calc R . . . .
C9 C 0.8481(10) 0.6106(4) 0.3049(7) 0.088(2) Uani 1 1 d . . . . .
H9 H 0.874958 0.643834 0.267454 0.105 Uiso 1 1 calc R . . . .
F2 F 0.8245(10) 0.4843(3) 0.9574(7) 0.185(4) Uani 1 1 d . . . . .
C20 C 0.2986(11) 0.6807(4) 0.3736(7) 0.090(2) Uani 1 1 d . . . . .
H20A H 0.384937 0.651563 0.389666 0.134 Uiso 1 1 calc GR . . . .
H20B H 0.338294 0.717628 0.353896 0.134 Uiso 1 1 calc GR . . . .
H20C H 0.200688 0.668739 0.301077 0.134 Uiso 1 1 calc GR . . . .
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
O3 Cu1 O1 170.44(17) . . ?
O3 Cu1 O2 92.40(16) . . ?
O3 Cu1 N1 90.84(17) . . ?
O1 Cu1 N1 84.04(17) . . ?
O2 Cu1 O1 92.48(16) . . ?
O2 Cu1 N1 176.22(17) . . ?
C2 O3 Cu1 124.1(4) . . ?
C18 O1 Cu1 111.5(3) . . ?
C4 O2 Cu1 128.4(4) . . ?
C7 C8 C9 119.7(7) . . ?
C11 N1 Cu1 129.1(4) . . ?
C11 N1 C19 120.9(5) . . ?
C19 N1 Cu1 110.0(4) . . ?
N1 C11 C12 121.1(5) . . ?
C2 C3 C4 122.7(5) . . ?
O2 C4 C3 122.9(5) . . ?
O2 C4 C5 117.3(5) . . ?
C3 C4 C5 119.5(5) . . ?
N1 C19 C14 120.6(5) . . ?
N1 C19 C18 116.4(5) . . ?
C18 C19 C14 123.0(5) . . ?
C15 C14 C19 116.2(6) . . ?
C13 C14 C19 117.1(5) . . ?
C13 C14 C15 126.7(6) . . ?
C16 C15 C14 120.1(6) . . ?
C10 C5 C4 117.6(5) . . ?
C10 C5 C6 119.5(6) . . ?
C6 C5 C4 122.8(6) . . ?
C15 C16 C17 124.0(6) . . ?
C16 C17 C18 118.5(6) . . ?
O3 C2 C3 128.9(5) . . ?
O3 C2 C1 112.4(5) . . ?
C3 C2 C1 118.6(5) . . ?
C5 C10 C9 118.7(7) . . ?
C7 C6 C5 121.5(7) . . ?
F1 C1 F3 106.6(7) . . ?
F1 C1 C2 116.5(5) . . ?
F1 C1 F2 105.4(8) . . ?
F3 C1 C2 115.6(6) . . ?
F3 C1 F2 101.0(7) . . ?
F2 C1 C2 110.1(6) . . ?
O4 C21 O5 123.7(6) . . ?
O4 C21 C20 123.6(6) . . ?
O5 C21 C20 112.7(6) . . ?
C12 C13 C14 120.0(6) . . ?
O1 C18 C19 118.1(5) . . ?
O1 C18 C17 123.9(6) . . ?
C19 C18 C17 118.0(6) . . ?
C13 C12 C11 120.3(6) . . ?
C8 C7 C6 120.0(7) . . ?
C8 C9 C10 120.4(7) . . ?
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 O3 1.924(4) . ?
Cu1 O1 1.945(4) . ?
Cu1 O2 1.928(4) . ?
Cu1 N1 1.977(5) . ?
O3 C2 1.267(6) . ?
O1 C18 1.332(7) . ?
O2 C4 1.265(6) . ?
C8 C7 1.364(11) . ?
C8 C9 1.379(11) . ?
O4 C21 1.210(8) . ?
N1 C11 1.315(7) . ?
N1 C19 1.366(7) . ?
C11 C12 1.411(9) . ?
O5 C21 1.310(7) . ?
C3 C4 1.429(8) . ?
C3 C2 1.370(8) . ?
C4 C5 1.492(8) . ?
C19 C14 1.438(8) . ?
C19 C18 1.392(8) . ?
C14 C15 1.418(8) . ?
C14 C13 1.409(9) . ?
C15 C16 1.338(9) . ?
F1 C1 1.236(7) . ?
C5 C10 1.376(8) . ?
C5 C6 1.377(8) . ?
C16 C17 1.402(9) . ?
C17 C18 1.403(7) . ?
F3 C1 1.285(8) . ?
C2 C1 1.505(8) . ?
C10 C9 1.409(9) . ?
C6 C7 1.366(10) . ?
C1 F2 1.293(8) . ?
C21 C20 1.490(9) . ?
C13 C12 1.359(9) . ?
