Expanding the structural landscape of niclosamide: a high <i>Z</i>' polymorph, two new solvates and monohydrate H~<i>A~</i>
Sovago, Ioana; Bond, Andrew D.; Acta Crystallographica Section C 71 (2015) 394–401; doi:10.1107/S2053229615005847

data_2019941
_publ_section_title
;
 Expanding the structural landscape of niclosamide: a high <i>Z</i>'
 polymorph, two new solvates and monohydrate H~<i>A~</i>
;
_journal_coeditor_code           FA3363
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              394
_journal_page_last               401
_journal_paper_doi               10.1107/S2053229615005847
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H8 Cl2 N2 O4 , H2 O'
_chemical_formula_moiety         'C13 H8 Cl2 N2 O4, H2 O'
_chemical_formula_sum            'C13 H10 Cl2 N2 O5'
_chemical_formula_weight         345.13
_chemical_name_common            'niclosamide monohydrate A'
_chemical_name_systematic
;
5-chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'TOPAS + manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 92.874(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.81342(19)
_cell_length_b                   16.1428(7)
_cell_length_c                   23.0650(11)
_cell_measurement_temperature    298(2)
_cell_volume                     1418.08(12)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_collection       'Data Collector (PANalytical, 2010)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2006)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'PANalytical X'Pert Pro'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.378
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             704
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        37.47513
_pd_meas_2theta_range_min        5.00113
_pd_meas_number_of_points        1249
_pd_meas_scan_method             cont
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        37.47513
_pd_proc_2theta_range_min        5.00113
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr
;
 March (1932)
 Direction:    [1 0 0]   (corresponds to needle axis)
 Scale factor: 0.942 (3)
;
_pd_proc_ls_prof_R_factor        0.0232
_pd_proc_ls_prof_wR_expected     0.0226
_pd_proc_ls_prof_wR_factor       0.0321
_pd_proc_wavelength              1.5418
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3.0
_pd_spec_size_equat              0.1
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     148
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.014
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa3363sup1.cif
_cod_data_source_block           niclosamide_HA
_cod_original_cell_volume        1418.08(11)
_cod_database_code               2019941
_cod_database_fobs_code          2019941