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_7207512
_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_formula_moiety         'C16 H18 F N3 O3'
_chemical_formula_sum            'C16 H18 F N3 O3'
_chemical_formula_weight         319.33
_chemical_name_common            Norfloxacin
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.225(8)
_cell_angle_beta                 87.712(9)
_cell_angle_gamma                79.626(7)
_cell_formula_units_Z            2
_cell_length_a                   4.2600(6)
_cell_length_b                   9.7217(12)
_cell_length_c                   17.862(3)
_cell_measurement_reflns_used    16718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.3228
_cell_measurement_theta_min      0.1712
_cell_volume                     712.34(18)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        67.33
_diffrn_reflns_theta_max         67.33
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.3228
_exptl_absorpt_correction_T_min  0.1712
_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    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_ls_goodness_of_fit_ref   1.5936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1155
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))
where
calc w2 = q/[s^2^(Fo^2^) + (0.13 P)^2^ + 2.61 P + 0.00 + 0.00 sin(th)]
where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                2099
_reflns_number_total             2479
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c1ce05966a.txt
_cod_data_source_block           nor2
_cod_original_cell_volume        712.32(17)
_cod_database_code               7207512
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'