New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone
Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta; Acta Crystallographica Section B 72 (2016) 263–273; doi:10.1107/S2052520615024956

data_2107484
_publ_section_title
;
 New polymorphs of an old drug: conformational and synthon polymorphism of
 5-nitrofurazone
;
_journal_coeditor_code           XK5025
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              263
_journal_page_last               273
_journal_paper_doi               10.1107/S2052520615024956
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C6 H6 N4 O4'
_chemical_formula_sum            'C6 H6 N4 O4'
_chemical_formula_weight         198.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.924(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1964(3)
_cell_length_b                   7.0129(5)
_cell_length_c                   14.4528(10)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      3.02
_cell_volume                     425.28(5)
_computing_cell_refinement
;
Oxford Diffraction  (2010). CrysAlis Red,
Version 1.171.33.42
;
_computing_data_collection
;
Oxford Diffraction  (2010). CrysAlis CCD,
Version 1.171.33.42
;
_computing_data_reduction
;
Oxford Diffraction  (2010). CrysAlis Red,
Version 1.171.33.42
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5895
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         2.819
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction  (2010). CrysAlis Red,
Version 1.171.33.42
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.096
_refine_diff_density_min         -0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1386
_reflns_number_total             1893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5025sup1.cif
_cod_data_source_block           1066p
_cod_database_code               2107484
_cod_database_fobs_code          2107484
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              34610
_shelx_res_checksum              54343