Crystal structure of norfloxacin picrate, (C~16~H~19~FN~3~O~3~)[C~6~H~2~ (NO~2~)~3~O]
R.-D. Hu; Q.-S. Yu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 171–172; doi:

data_8101737
_publ_contact_author
;
  Rui-ding Hu
;
_publ_section_title
;
Crystal structure of norfloxacin picrate, (C~16~H~19~FN~3~O~3~)[C~6~H~2~
(NO~2~)~3~O]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              171
_journal_page_last               172
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C22 H21 F N6 O10 '
_chemical_formula_sum            'C22 H21 F N6 O10'
_chemical_formula_weight         548.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-01-25
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                74.954(7)
_cell_angle_beta                 85.014(4)
_cell_angle_gamma                86.633(7)
_cell_formula_units_Z            2
_cell_length_a                   8.644(1)
_cell_length_b                   9.940(1)
_cell_length_c                   13.915(1)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     1149.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9755
_diffrn_measured_fraction_theta_max 0.9694
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10125
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2724
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0044Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                2753
_reflns_number_total             5101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1267-1477.cff
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_formula_sum        'C22 H21 F N6 O10 '
_cod_database_code               8101737
_publ_section_refinement
;
;