Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C~23~H~21~N~5~O~9~
Schmidt, Martin U.; Brühne, Stefan; Wolf, Alexandra K.; Rech, Anette; Brüning, Jürgen; Alig, Edith; Fink, Lothar; Buchsbaum, Christian; Glinnemann, Jürgen; van de Streek, Jacco; Gozzo, Fabia; Brunelli, Michela; Stowasser, Frank; Gorelik, Tatiana; Mugnaioli, Enrico; Kolb, Ute; Acta Crystallographica Section B 65 (2009) 189–199; doi:10.1107/S0108768109003759

data_2104314
_publ_section_title
;
 Electron diffraction, X-ray powder diffraction and
 pair-distribution-function analyses to determine the crystal
 structures of Pigment Yellow 213, C~23~H~21~N~5~O~9~
;
_journal_coeditor_code           OG5034
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              189
_journal_page_last               199
_journal_paper_doi               10.1107/S0108768109003759
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C23 H21 N5 O9'
_chemical_formula_structural     'C23 H21 N5 O9'
_chemical_formula_sum            'C23 H21 N5 O9'
_chemical_formula_weight         511.451
_chemical_name_common            'Pigment Yellow 213, alpha-phase'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.811(4)
_cell_angle_beta                 81.032(9)
_cell_angle_gamma                87.541(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9006(3)
_cell_length_b                   11.8347(6)
_cell_length_c                   14.0592(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1122.31(10)
_computing_cell_refinement       'TOPAS (A.A.Coelho, 2007)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (W.I.F.David et al., 2006)'
_computing_molecular_graphics    'Mercury (C.F. Macrae et al., 2008)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (A.A.Coelho, 2007)'
_computing_structure_solution    'DASH (W.I.F.David et al., 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'high resolution diffractometer (ID31, ESRF)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Double crystal Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40007
_diffrn_reflns_number            1299
_exptl_absorpt_coefficient_mu    0.026
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1375
_refine_ls_number_restraints     159
_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            og5034.cif
_cod_data_source_block           PY213
_cod_database_code               2104314