Structural characterization and pharmacological assessment <i>in vitro</i>/<i>in vivo</i> of a new copper(II)-based derivative of enrofloxacin.
Guo, Rui-Feng; Yan, Hou-Tian; Liu, Rui-Xue; Li, Hong-Chang; Liu, Yan-Cheng; Chen, Zhen-Feng; Liang, Hong; Metallomics : integrated biometal science 12 (2020) 2145–2160; doi:10.1039/d0mt00155d

data_1559689
_publ_section_title
;
 Structural characterization and pharmacological assessment <i>in
 vitro</i>/<i>in vivo</i> of a new copper(II)-based derivative of
 enrofloxacin.
;
_journal_issue                   12
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              2145
_journal_page_last               2160
_journal_paper_doi               10.1039/d0mt00155d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C38 H44 Cu F2 N6 O7, 6.33(H2 O)'
_chemical_formula_sum            'C38 H56.67 Cu F2 N6 O13.34'
_chemical_formula_weight         912.45
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                111.747(10)
_cell_angle_beta                 92.860(10)
_cell_angle_gamma                113.294(9)
_cell_formula_units_Z            2
_cell_length_a                   12.151(7)
_cell_length_b                   13.362(8)
_cell_length_c                   16.110(10)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.58
_cell_volume                     2172(2)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26583
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.398
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             961
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             8847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mt00155d2.cif
_cod_data_source_block           bbbbbb
_cod_depositor_comments          'Adding full bibliography for 1559689.cif.'
_cod_database_code               1559689
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H7B-H9A = H7B-H9B
 2.2 with sigma of 0.02
 O5-H10A
 2 with sigma of 0.02
 H10B-O11
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O14(0.33333) H14C(0.33333) H14D(0.33333)
 Fixed X: H10A(0.42179) H10B(0.41348) H14C(0.801081) H14D(0.86165)
 Fixed Y: H10A(0.334539) H10B(0.385321) H14C(0.46972) H14D(0.453489)
 Fixed Z: H10A(0.50086) H10B(0.44422) H14C(0.55428) H14D(0.486659)
5.a Free rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
5.b Rotating group:
 O7(H7A,H7B)
5.c Ternary CH refined with riding coordinates:
 C3(H3), C22(H22)
5.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
5.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C13(H13), C25(H25), C29(H29), C32(H32)
5.f Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              58725
_olex2_submission_special_instructions 'No special instructions were received'