Cu(ii) and Co(ii) ternary complexes of quinolone antimicrobial drug enoxacin and levofloxacin: structure and biological evaluation
Huang, Wan-Yun; Li, Ji; Kong, Shi-Lin; Wang, Zhong-Chang; Zhu, Hai-Liang; RSC Advances 4 (2014) 35193–; doi:10.1039/C4RA05812G

data_7217753
_publ_section_title
;
 Cu(ii) and Co(ii) ternary complexes of quinolone antimicrobial drug
 enoxacin and levofloxacin: structure and biological evaluation
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              35193
_journal_paper_doi               10.1039/C4RA05812G
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C50 H52 Cl2 Cu2 F2 N12 O17'
_chemical_formula_sum            'C50 H52 Cl2 Cu2 F2 N12 O17'
_chemical_formula_weight         1329.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_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
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_cell_angle_alpha                90.608(8)
_cell_angle_beta                 96.072(9)
_cell_angle_gamma                99.224(9)
_cell_formula_units_Z            2
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_cell_length_b                   14.123(4)
_cell_length_c                   19.125(6)
_cell_measurement_reflns_used    26476
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.25
_cell_volume                     2756.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1385
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26175
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.710
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9689
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2455
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                4254
_reflns_number_total             9689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05812g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217753