Copper(ii) complexes containing enoxacin and heterocyclic ligands: synthesis, crystal structures and their biological perspectives
Kumar, Manish; Kumar, Gyanendra; Masram, Dhanraj T.; New Journal of Chemistry 44 (2020) 8595–8613; doi:10.1039/D0NJ01192D

data_7059523
_publ_section_title
;
 Copper(ii) complexes containing enoxacin and heterocyclic ligands:
 synthesis, crystal structures and their biological perspectives
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8595
_journal_page_last               8613
_journal_paper_doi               10.1039/D0NJ01192D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Cl Cu N4, 5.5(H2 O)'
_chemical_formula_sum            'C24 H27 Cl Cu N4 O5.5'
_chemical_formula_weight         558.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.851(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3802(10)
_cell_length_b                   30.3333(12)
_cell_length_c                   7.5123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5277.8(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         3.328
_exptl_absorpt_coefficient_mu    0.970
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2224
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1660P)^2^+8.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             6754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01192d2.cif
_cod_data_source_block           8hydcuphen
_cod_depositor_comments
;
 Adding full bibliography for 7059522--7059523.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C17.45 H11.64 Cl0.73 Cu0.73 N2.91 O4'
_cod_original_formula_weight         398.11
_cod_original_formula_moiety         '0.73(C24 H16 Cl Cu N4), 4(O)'
_cod_original_formula_units_Z            11
_cod_database_code               7059523
_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:
 C22(H22), C13(H13), C6(H6), C20(H20), C8(H8), C10(H10), C18(H18), C21(H21),
 C1(H1), C17(H17), C3(H3), C15(H15), C14(H14), C9(H9), C2(H2), C5(H5)
;
_shelx_res_checksum              63765
_olex2_submission_special_instructions 'No special instructions were received'