Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.
van de Streek, Jacco; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 89–94; doi:10.1107/S2052520615000724

data_2310153
_publ_section_title
;
 Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone
 (1:1:1) solvate from XRPD + DFT-D.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           ZB5045
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              89
_journal_page_last               94
_journal_paper_doi               10.1107/S2052520615000724
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C25 H21 N7 O5, C5 H9 N O, C2 H6 O S'
_chemical_formula_sum            'C32 H36 N8 O7 S'
_chemical_formula_weight         676.76
_chemical_name_common
;
Pigment Yellow 181 Dimethylsulfoxide <i>N</i>-methyl-2-Pyrrolidone Solvate
;
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.268(3)
_cell_angle_beta                 94.002(3)
_cell_angle_gamma                106.255(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4454(4)
_cell_length_b                   10.9223(6)
_cell_length_c                   18.4436(11)
_cell_measurement_temperature    298
_cell_volume                     1628.78(15)
_computing_cell_refinement       '<i>TOPAS-Academic</i> 4.1 (Coelho, 2007)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>DASH</i> 3.1 (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> 4.1 (Coelho, 2007)'
_computing_structure_solution    '<i>DASH</i> 3.1 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'linear position sensitive detector'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.398
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             712.0
_pd_char_colour                  orange
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        33.98
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        1550
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        33.98
_pd_proc_2theta_range_min        3.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 15 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.02368
_pd_proc_ls_prof_wR_factor       0.03172
_pd_proc_wavelength              1.54056
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.428
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     309
_refine_ls_number_restraints     233
_refine_ls_R_I_factor            0.5725
_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            zb5045sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1628.78(16)
_cod_database_code               2310153
_cod_database_fobs_code          2310153
_pd_proc_ls_prof_r_expected      0.02222