Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography
Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S205252062000373X

data_2108596
_publ_section_title
;
 Crystal structures of two furazidin polymorphs revealed by a joint effort
 of crystal structure prediction and NMR crystallography
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252062000373X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'C10 H8 N4 O5'
_chemical_formula_weight         264.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-12-19T12:58
_audit_creation_method           'created in GSAS-II'
_cell_angle_alpha                90
_cell_angle_beta                 106.848(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.670(7)
_cell_length_b                   11.4666(12)
_cell_length_c                   8.494(4)
_cell_measurement_temperature    300
_cell_volume                     1087.8(8)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D8 with LYNXEYE detector'
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    1.6132
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        1921
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 24 terms:
    6.39(6), -11.28(29), -1.7(8), 1.0(22), 209.4(24), 78(4), 
    -2446.0(10), -1372.6(11), 20455.6(21), 11208(3), -117679.9(15), 
    -34269(4), 414751.5(7), 26568.1(15), -893273.9(17), 87213.0(23), 
    1.1848209(23)e6, -251999(5), -945917.0(18), 281839(4), 417242.8(5), 
    -151823.0(10), -78161(3), 32564(7), 
;
_pd_proc_ls_prof_R_factor        0.07059
_pd_proc_ls_prof_wR_expected     0.31599
_pd_proc_ls_prof_wR_factor       0.09592
_refine_ls_goodness_of_fit_all   0.306
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_R_Fsqd_factor         0.04496
_refine_ls_wR_factor_obs         0.09592
_reflns_d_resolution_high        1.552
_reflns_d_resolution_low         11.169
_reflns_limit_h_max              2
_reflns_limit_h_min              2
_reflns_limit_k_max              3
_reflns_limit_k_min              3
_reflns_limit_l_max              -5
_reflns_limit_l_min              -5
_reflns_number_total             308
_cod_data_source_file            xk5066sup1.cif
_cod_data_source_block           furazidin_formII
_cod_original_cell_volume        1087.80(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108596
_refine_ls_r_f_factor            0.05249
_gsas_proc_ls_prof_r_b_factor    0.08841
_gsas_proc_ls_prof_wr_b_factor   0.11867