Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter; Acta Crystallographica Section B 65 (2009) 212–222; doi:10.1107/S0108768109001827

data_2104328
_publ_section_title
;
 Structure determination of seven phases and solvates of Pigment Yellow
 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
;
_journal_coeditor_code           OG5036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              212
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768109001827
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H15 Ca Cl N4 O8 S2'
_chemical_formula_structural     '(C17 H13 Ca Cl N4 O7 S2) (H2 O1)'
_chemical_formula_sum            'C17 H15 Ca Cl N4 O8 S2'
_chemical_formula_weight         543.0
_chemical_name_common            'Pigment Yellow 191, alpha-phase'
_chemical_name_systematic        ' ?'
_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                72.828(2)
_cell_angle_beta                 88.271(2)
_cell_angle_gamma                76.4230(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6915(2)
_cell_length_b                   10.6053(3)
_cell_length_c                   18.5569(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.34(6)
_computing_cell_refinement       'TOPAS (A.A.Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (W.I.F.David et al., 2006)'
_computing_molecular_graphics    'Mercury (Macrea et al., 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (A.A.Coelho, 2006)'
_computing_structure_solution    'DASH (W.I.F.David et al., 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            907
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.356
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_restraints     126
_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            og5036.cif
_cod_data_source_block           PY191alpha
_cod_original_cell_volume        1039.37(5)
_cod_database_code               2104328