Norfloxacin dihydrate
Florence, Alastair J.; Kennedy, Alan R.; Shankland, Norman; Wright, Elaine; Al-Rubayi, Ayad; Acta Crystallographica Section C 56 (2000) 1372–1373; doi:10.1107/S0108270100010933

data_2011490
_publ_section_title
;
 Norfloxacin dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1372
_journal_page_last               1373
_journal_paper_doi               10.1107/S0108270100010933
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H18 F N3 O3 , 2H2 O '
_chemical_formula_sum            'C16 H22 F N3 O5'
_chemical_formula_weight         355.37
_chemical_name_common            'norfloxacin dihydrate'
_chemical_name_systematic
;
1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7(1-piperzinyl)-3-quinolinecarboxylic acid
;
_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                 110.794(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.265(3)
_cell_length_b                   21.698(4)
_cell_length_c                   9.5250(17)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      11.95
_cell_measurement_theta_min      9.18
_cell_volume                     1596.9(7)
_computing_cell_refinement       'MSC/Rigaku Diffractometer Control'
_computing_data_collection
;
MSC/Rigaku Diffractometer Control (Molecular Structure Corporation, 1985)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0575
_diffrn_reflns_av_sigmaI/netI    .1567
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3918
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .367
_refine_diff_density_min         -.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .962
_refine_ls_R_factor_all          .1753
_refine_ls_R_factor_gt           .0525
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1677
_reflns_number_gt                1701
_reflns_number_total             3676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1423.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1596.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011490
_cod_database_fobs_code          2011490