Three solvates of a bis-mesoionic fluorescent yellow pigment
Brüning, Jürgen; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section C 65 (2009) o352–o356; doi:10.1107/S0108270109018952

data_2017190
_publ_section_title
;
 Three solvates of a bis-mesoionic fluorescent yellow pigment
;
_journal_coeditor_code           LN3130
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o352
_journal_page_last               o356
_journal_paper_doi               10.1107/S0108270109018952
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H22 N4 O4 , 0.5C5 H9 N O , C4 H10 O'
_chemical_formula_moiety         'C34 H22 N4 O4 , 0.5(C5 H9 N O), C4 H10 O'
_chemical_formula_sum            'C40.5 H36.5 N4.5 O5.5'
_chemical_formula_weight         674.24
_chemical_name_systematic
;
<i>p</i>-phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2-
<i>a</i>]pyrimidin-5-ium-4-olate)-<i>N</i>-methylpyrrolidone--butan-1-ol
(2/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.321(9)
_cell_angle_beta                 87.393(8)
_cell_angle_gamma                84.740(9)
_cell_formula_units_Z            2
_cell_length_a                   5.7853(6)
_cell_length_b                   15.2219(17)
_cell_length_c                   19.198(2)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.5
_cell_measurement_theta_min      3.6
_cell_volume                     1628.1(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
'Mercury (Version 2.0; Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                3364
_reflns_number_total             6641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3130.cif
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_cod_database_fobs_code          2017190