Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions
Habermehl, Stefan; Schlesinger, Carina; Schmidt, Martin U.; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622001500

data_2108944
_publ_section_title
;
 Structure determination from unindexed powder data from scratch by a
 global optimization approach using pattern comparison based on
 cross-correlation functions
;
_journal_coeditor_code           RA5106
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622001500
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C20 H10 F2 N2 O2'
_chemical_formula_sum            'C20 H10 F2 N2 O2'
_chemical_formula_weight         348.3016
_chemical_name_common            '4,11-Difluoro-quinacridone, alpha-phase'
_chemical_name_systematic
'4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, alpha-phase'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.298(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2169(17)
_cell_length_b                   3.76791(22)
_cell_length_c                   13.7214(15)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    300
_cell_measurement_theta_max      79.99
_cell_measurement_theta_min      4.50
_cell_volume                     718.16(13)
_computing_cell_refinement
'<i>FIDEL-GO</i>, <i>TOPAS-Academic</i> (Coelho, 2009)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  '<i>TOPAS-Academic</i> (Coelho, 2009)'
_computing_structure_solution    <i>FIDEL-GO</i>
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  orange
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        2.00
_pd_meas_number_of_points        7800
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        4.50
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.05371
_pd_proc_ls_prof_wR_expected     0.01466
_pd_proc_ls_prof_wR_factor       0.06452
_pd_proc_wavelength              1.54056
_pd_spec_mounting                'prepared between polymer films'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.402
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     104
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.02618
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ra5106sup1.cif
_cod_data_source_block           DFQ
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108944
_cod_database_fobs_code 2108944