Synthesis, structure, and calf-thymus DNA binding of ternary fleroxacin–Cu( <scp>ii</scp> ) complexes
Xiao, Ying; Xu, Kailin; Wang, Qing; Xiong, Xinnuo; Huang, Yanmei; Li, Hui; RSC Advances 6 (2016) 80286–80295; doi:10.1039/C6RA18971G

data_1543935
_publ_section_title
;
 Synthesis, structure, and calf-thymus DNA binding of ternary
 fleroxacin--Cu( <scp>ii</scp> ) complexes
;
_journal_issue                   83
_journal_name_full               'RSC Advances'
_journal_page_first              80286
_journal_page_last               80295
_journal_paper_doi               10.1039/C6RA18971G
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C27 H25 Cl Cu F3 N5 O3, 4(H2 O)'
_chemical_formula_sum            'C27 H33 Cl Cu F3 N5 O7'
_chemical_formula_weight         695.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                77.188(5)
_cell_angle_beta                 80.638(5)
_cell_angle_gamma                67.200(7)
_cell_formula_units_Z            2
_cell_length_a                   9.4109(7)
_cell_length_b                   11.7658(8)
_cell_length_c                   15.5101(7)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4360
_cell_measurement_theta_min      3.4140
_cell_volume                     1538.14(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -83.00   12.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 95

  2 omega  -42.00   53.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 95

  3 omega  -25.00   24.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 49

  4 omega   -2.00   86.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000    0.0000 88

  5 omega   23.00   76.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000   30.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0237926000
_diffrn_orient_matrix_UB_12      0.0024308000
_diffrn_orient_matrix_UB_13      0.0455739000
_diffrn_orient_matrix_UB_21      -0.0414734000
_diffrn_orient_matrix_UB_22      0.0653387000
_diffrn_orient_matrix_UB_23      -0.0108574000
_diffrn_orient_matrix_UB_31      -0.0666894000
_diffrn_orient_matrix_UB_32      -0.0116495000
_diffrn_orient_matrix_UB_33      -0.0045623000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12635
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                5198
_reflns_number_total             6276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra18971g2.cif
_cod_data_source_block           160301_s1_xy
_cod_original_cell_volume        1538.13(17)
_cod_database_code               1543935
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Free rotating group:
 O5(H5A,H5B), O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'