Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements
Holstein, Julian Jacob; Hübschle, Christian Bertram; Dittrich, Birger; CrystEngComm 14 (2012) 2520–; doi:10.1039/c1ce05966a

data_7207513
_publ_section_title
;
 Electrostatic properties of nine fluoroquinolone antibiotics derived
 directly from their crystal structure refinements
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2520
_journal_paper_doi               10.1039/c1ce05966a
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_compound_source        'Sigma Aldrich'
_chemical_formula_moiety         'C15 F N4 O3 H17, 1.72(H2 O)'
_chemical_formula_sum            'C15 H20.44 F N4 O4.72'
_chemical_formula_weight         351.28
_chemical_name_common            Enoxacin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2011-01-26T13:41:27-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4124(6)
_cell_length_b                   22.0645(15)
_cell_length_c                   17.1587(12)
_cell_measurement_reflns_used    493757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.54
_cell_measurement_theta_min      1.52
_cell_volume                     3127.5(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'MolecoolQt (Huebschle et al, 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -9.7561162e-03
_diffrn_orient_matrix_UB_12      2.1610497e-02
_diffrn_orient_matrix_UB_13      5.0107677e-02
_diffrn_orient_matrix_UB_21      6.3297458e-02
_diffrn_orient_matrix_UB_22      3.4799974e-02
_diffrn_orient_matrix_UB_23      -1.5705764e-02
_diffrn_orient_matrix_UB_31      -1.0272536e-01
_diffrn_orient_matrix_UB_32      1.9390691e-02
_diffrn_orient_matrix_UB_33      -2.7657164e-02
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            493757
_diffrn_reflns_theta_full        46.54
_diffrn_reflns_theta_max         46.54
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1481.1
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.7767
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         17859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0172
_reflns_number_gt                17859
_reflns_number_total             27877
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c1ce05966a.txt
_cod_data_source_block           ENO
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7207513
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'