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_7207511
_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         'C16 H18 F N3 O3, 2(H2 O)'
_chemical_formula_sum            'C16 H22 F N3 O5'
_chemical_formula_weight         355.37
_chemical_name_common            Norfloxacin
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2477(6)
_cell_length_b                   21.6745(17)
_cell_length_c                   9.5199(7)
_cell_measurement_reflns_used    32868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      1.88
_cell_volume                     1592.0(2)
_computing_cell_refinement       '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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex 2 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -1.1892086e-001
_diffrn_orient_matrix_UB_12      -1.7360093e-003
_diffrn_orient_matrix_UB_13      -7.7544421e-002
_diffrn_orient_matrix_UB_21      5.0222732e-002
_diffrn_orient_matrix_UB_22      1.7276448e-003
_diffrn_orient_matrix_UB_23      -8.0976017e-002
_diffrn_orient_matrix_UB_31      6.3700578e-003
_diffrn_orient_matrix_UB_32      -4.6030153e-002
_diffrn_orient_matrix_UB_33      -1.1470664e-004
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32868
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6489
_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    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.1753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0311
_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         0.0261
_reflns_number_gt                4059
_reflns_number_total             6042
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c1ce05966a.txt
_cod_data_source_block           nor
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207511
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'