Solvent induced mononuclear and dinuclear mixed ligand Cu(ii) complex: structural diversity, supramolecular packing polymorphism and molecular docking studies
Mahesha,; Hema, M. K.; Karthik, C. S.; Pampa, K. J.; Mallu, P.; Lokanath, N. K.; New Journal of Chemistry 44 (2020) 18048–18068; doi:10.1039/D0NJ03567J

data_7060065
_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/[\s^2^(Fo^2^)+(0.1137P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              84490
_olex2_submission_special_instructions 'No special instructions were received'