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_2108597
_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            'C20 H16 N8 O10'
_chemical_formula_weight         528.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2019-12-19T13:42
_audit_creation_method           'created in GSAS-II'
_cell_angle_alpha                51.074(3)
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                97.31(11)
_cell_formula_units_Z            2
_cell_length_a                   22.183(22)
_cell_length_b                   12.546(7)
_cell_length_c                   5.3092(16)
_cell_measurement_temperature    300
_cell_volume                     1138.5(14)
_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    1.5414
_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:
    4846.854, -11028.729, -20160.862, 256317.539, 592987.724, 
    -5.249158441e6, -3.631253229e6, 4.6716624983e7, 2.478157997e6, 
    -2.22566966249e8, 5.3300222852e7, 6.38125053237e8, -2.55142761173e8, 
    -1.156971410908e9, 5.82828782201e8, 1.333696204767e9, -7.80463244314e8, 
    -9.38678820304e8, 6.25995183217e8, 3.54965933309e8, -2.79499578917e8, 
    -4.3505635500e7, 5.3561337350e7, -6.779782588e6, 
;
_pd_proc_ls_prof_R_factor        0.07305
_pd_proc_ls_prof_wR_expected     0.01291
_pd_proc_ls_prof_wR_factor       0.13230
_refine_ls_goodness_of_fit_all   10.274
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_R_Fsqd_factor         0.00000
_refine_ls_wR_factor_obs         0.13230
_reflns_d_resolution_high        1.524
_reflns_d_resolution_low         21.970
_reflns_limit_h_max              9
_reflns_limit_h_min              9
_reflns_limit_k_max              -7
_reflns_limit_k_min              -7
_reflns_limit_l_max              -2
_reflns_limit_l_min              -2
_reflns_number_total             681
_cod_data_source_file            xk5066sup1.cif
_cod_data_source_block           furazidin_formI
_cod_original_cell_volume        1138.5(4)
_cod_database_code               2108597
_cod_database_fobs_code          2108597
_refine_ls_r_f_factor            0.00000
_gsas_proc_ls_prof_r_b_factor    0.09494
_gsas_proc_ls_prof_wr_b_factor   0.14168