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_7207510
_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_compound_source        'Sigma Aldrich'
_chemical_formula_moiety         'C18 H20 F N3 O4'
_chemical_formula_sum            'C18 H20 F N3 O4'
_chemical_formula_weight         361.37
_chemical_name_common            Ofloxcacin
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.073(6)
_cell_length_b                   6.7129(14)
_cell_length_c                   16.722(3)
_cell_measurement_reflns_used    84774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.10
_cell_volume                     3264.4(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex 2 Diffractomerter'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -3.4301613e-002
_diffrn_orient_matrix_UB_12      -2.9052752e-003
_diffrn_orient_matrix_UB_13      -1.1675132e-002
_diffrn_orient_matrix_UB_21      -1.7549834e-003
_diffrn_orient_matrix_UB_22      -6.8503007e-002
_diffrn_orient_matrix_UB_23      -5.3823702e-002
_diffrn_orient_matrix_UB_31      1.6624200e-003
_diffrn_orient_matrix_UB_32      -1.3226336e-001
_diffrn_orient_matrix_UB_33      2.8133299e-002
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.984984
_exptl_absorpt_correction_T_min  0.885852
_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    1.471
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.7286
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          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         0.0344
_reflns_number_gt                4908
_reflns_number_total             6517
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c1ce05966a.txt
_cod_data_source_block           oflox
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207510
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'