Crystal structure of Pigment Red 254 from X-ray powder diffraction data
Ivashevskaya, Svetlana N.; Acta Crystallographica Section E 73 (2017) 507–510; doi:10.1107/S2056989017003309

data_2242077
_publ_section_title
;
 Crystal structure of Pigment Red 254 from X-ray powder diffraction data
;
_journal_coeditor_code           LH5832
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              507
_journal_page_last               510
_journal_paper_doi               10.1107/S2056989017003309
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H10 Cl2 N2 O2'
_chemical_formula_moiety         'C18 H10 Cl2 N2 O2'
_chemical_formula_sum            'C18 H10 Cl2 N2 O2'
_chemical_formula_weight         357.19
_chemical_name_common            'Pigment Red 254'
_chemical_name_systematic
;
3,6-Bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.773(3)
_cell_angle_beta                 94.656(3)
_cell_angle_gamma                99.627(2)
_cell_formula_units_Z            1
_cell_length_a                   3.8710(10)
_cell_length_b                   6.5530(10)
_cell_length_c                   15.2920(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.00
_cell_measurement_theta_min      2.00
_cell_volume                     380.42(12)
_computing_cell_refinement
;
<i>TOPAS-Academic</i> (Coelho, 2007)
;
_computing_data_collection
;
<i>WINX^POW^</i> (Stoe & Cie, 2004)
;
_computing_data_reduction
;
<i>DASH3.1</i> (David <i>et al.</i>, 2006)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement
;
<i>TOPAS-Academic</i> (Coelho, 2007)
;
_computing_structure_solution
;
<i>DASH3.1</i> (David <i>et al.</i>, 2006)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Stoe Stadi-P with linear PSD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        60.00
_pd_meas_2theta_range_min        2.00
_pd_meas_number_of_points        5800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        60.00
_pd_proc_2theta_range_min        2.00
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr
;
March--Dollase formula (Dollase, 1986), (001) direction
;
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        6.506
_pd_proc_ls_prof_wR_expected     7.467
_pd_proc_ls_prof_wR_factor       8.578
_pd_spec_mounting
'sample was prepared between two polyacetate films'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     115
_refine_ls_number_restraints     44
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lh5832sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        380.45(3)
_cod_database_code               2242077
_cod_database_fobs_code          2242077