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_7060066
_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/[\s^2^(Fo^2^)+(0.1114P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              85792
_olex2_submission_special_instructions 'No special instructions were received'