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_7207514
_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         'C17 H20 F2 N3 O3, 2 (H2 O), 0.95 (Cl)'
_chemical_formula_sum            'C17 H24 Cl0.95 F2 N3 O5'
_chemical_formula_weight         422.21
_chemical_name_common            Lomefloxacin
_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      2.3
_audit_creation_date             '26-Jan-01 T19:23:09-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2000(10)
_cell_length_b                   39.960(8)
_cell_length_c                   9.3800(19)
_cell_measurement_reflns_used    18001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.29
_cell_volume                     1949.0(7)
_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(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type
;
"High-resolution-diffractometer" @ SLS beamline X10SA, equipped with
Mar-mosaic CCD 225/225mm detector
;
_diffrn_measurement_method       '\f scans'
_diffrn_orient_matrix_UB_11      4.5648154e-02
_diffrn_orient_matrix_UB_12      2.4314130e-02
_diffrn_orient_matrix_UB_13      -1.5912611e-03
_diffrn_orient_matrix_UB_21      -1.8454418e-01
_diffrn_orient_matrix_UB_22      5.9098513e-03
_diffrn_orient_matrix_UB_23      1.5871836e-02
_diffrn_orient_matrix_UB_31      3.0156270e-02
_diffrn_orient_matrix_UB_32      -5.1499839e-04
_diffrn_orient_matrix_UB_33      1.0541634e-01
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18001
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884.6
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.9080
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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         0.1056
_reflns_number_gt                2141
_reflns_number_total             2299
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c1ce05966a.txt
_cod_data_source_block           LOME
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H24 Cl0.95 F2 N3 O5 '
_cod_database_code               7207514
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'