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_7059522
_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_sum            'C29 H35 Cl Cu F N6 O7.5'
_chemical_formula_weight         705.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                66.598(9)
_cell_angle_beta                 74.169(7)
_cell_angle_gamma                72.852(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6331(5)
_cell_length_b                   13.0935(11)
_cell_length_c                   14.6411(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1759.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24343
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.753
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.338
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1120P)^2^+5.7693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                5151
_reflns_number_total             7142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01192d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059522--7059523.cif.

 Adding full bibliography for 7059522--7059523.cif.
;
_cod_original_cell_volume        1759.2(2)
_cod_original_formula_sum        'C29 H35 Cl Cu F N6 O7.50'
_cod_database_code               7059522