#------------------------------------------------------------------------------
#$Date: 2023-12-01 14:23:56 +0100 (Fri 01 de Dec de 2023) $
#$Revision: 287932 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/69/1566975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1566975
loop_
_publ_author_name
'Schlesinger, Carina'
'Fitterer, Arnd'
'Buchsbaum, Christian'
'Habermehl, Stefan'
'Chierotti, Michele R.'
'Nervi, Carlo'
'Schmidt, Martin U.'
_publ_section_title
;
 Ambiguous structure determination from powder data: four different
 structural models of 4,11-difluoroquinacridone with similar X-ray powder
 patterns, fit to the PDF, SSNMR and DFT-D
;
_journal_coeditor_code           LT5047SUP1
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252522004237
_journal_volume                  9
_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
(Structural model B)
Structure refined by fit to the pair-distribution function
;
_chemical_name_systematic
4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione
_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'
_atom_site_refinement_flags_posn R
_cell_angle_alpha                90
_cell_angle_beta                 103.09(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.166(17)
_cell_length_b                   3.758(3)
_cell_length_c                   13.762(14)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53.4
_cell_measurement_theta_min      0
_cell_volume                     713.6(13)
_computing_cell_refinement       'TOPAS-Academic (Coelho, 2019)'
_computing_data_reduction        'PDFgetX3 (Juhas,2012)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'TOPAS-Academic (Coelho, 2019)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'I15-1, Diamond Light Source, Didcot, United Kingdom'
_diffrn_radiation_monochromator  'Bent Laue-monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.1631
_exptl_absorpt_coefficient_mu    0.028
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       powder
_exptl_crystal_F_000             356
_pd_calc_method                  'Fit to the pair distribution function'
_pd_char_colour                  orange
_pd_char_particle_morphology     powder
_pd_instr_beam_size_ax           700
_pd_instr_beam_size_eq           150
_pd_meas_2theta_range_max        53.4
_pd_meas_2theta_range_min        0.0
_pd_meas_counts_container        capillary
_pd_proc_2theta_range_max        53.4
_pd_proc_2theta_range_min        0
_pd_proc_ls_background_function
'background measurement of an empty capillary, substracted with an factor of 0.962257'
_pd_proc_ls_prof_wR_factor       0.2807
_pd_spec_mounting                '1 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   powder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_shift/su_max          0.001
_cod_data_source_file            lt5047.cif
_cod_data_source_block           DFQ_model_B_PDF-fit
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        713.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566975
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -y, -z'
2 '-x, y+1/2, -z+1/2'
3 'x, -y+1/2, z+1/2'
4 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C13 C -0.0104(19) -0.065(2) 0.097(2) 1 1
C11 C 0.0753(19) 0.095(2) 0.083(2) 1 1
C12 C 0.0855(19) 0.155(2) -0.016(2) 1 1
H18 H -0.0186(19) -0.125(2) 0.168(2) 1 1
C10 C 0.1518(19) 0.195(2) 0.163(2) 1 1
N3 N 0.1675(19) 0.305(2) -0.031(2) 1 1
C9 C 0.2391(19) 0.335(2) 0.144(3) 1 1
O2 O 0.1405(19) 0.185(2) 0.251(2) 1 1
H15 H 0.1725(19) 0.345(2) -0.100(2) 1 1
C8 C 0.2445(19) 0.395(2) 0.044(3) 1 1
C4 C 0.3207(19) 0.405(2) 0.222(3) 1 1
C7 C 0.3295(19) 0.545(2) 0.024(3) 1 1
H14 H 0.3195(19) 0.355(2) 0.295(3) 1 1
C5 C 0.4055(19) 0.545(2) 0.201(3) 1 1
F17 F 0.3365(19) 0.625(2) -0.067(3) 1 1
C6 C 0.4095(19) 0.615(2) 0.102(3) 1 1
H1 H 0.4635(19) 0.585(2) 0.258(3) 1 1
H16 H 0.4715(19) 0.725(2) 0.087(3) 1 1
loop_
_geom_angle_id
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
1 C11 C13 H18 120(2)
4 C13 C11 C12 119(2)
5 C13 C11 C10 123(2)
6 C12 C11 C10 119(2)
7 C11 C12 N3 119(2)
10 C11 C10 C9 120(2)
11 C11 C10 O2 120(2)
12 C9 C10 O2 120(2)
13 C12 N3 H15 118(2)
14 C12 N3 C8 124(2)
15 H15 N3 C8 118(2)
16 C10 C9 C8 119(2)
17 C10 C9 C4 122(2)
18 C8 C9 C4 120(2)
19 N3 C8 C9 119(2)
20 N3 C8 C7 122(2)
21 C9 C8 C7 119(2)
22 C9 C4 H14 121(3)
23 C9 C4 C5 120(2)
24 H14 C4 C5 118(3)
25 C8 C7 F17 122(2)
26 C8 C7 C6 120(2)
27 F17 C7 C6 118(2)
28 C4 C5 C6 120(2)
29 C4 C5 H1 119(3)
30 C6 C5 H1 121(3)
31 C7 C6 C5 120(2)
32 C7 C6 H16 120(3)
33 C5 C6 H16 120(3)
loop_
_geom_bond_id
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
1 C13 C11 1.41(4)
2 C13 H18 1.03(4)
4 C11 C12 1.42(4)
5 C11 C10 1.41(3)
6 C12 N3 1.35(4)
8 C10 C9 1.42(4)
9 C10 O2 1.26(4)
10 N3 H15 0.98(4)
11 N3 C8 1.36(4)
12 C9 C8 1.41(6)
13 C9 C4 1.41(4)
14 C8 C7 1.41(4)
15 C4 H14 1.03(6)
16 C4 C5 1.40(4)
17 C7 F17 1.31(6)
18 C7 C6 1.40(4)
19 C5 C6 1.40(6)
20 C5 H1 1.01(4)
21 C6 H16 1.03(4)
