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_2017188
_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 , 2C5 H9 N O , C3 H8 O'
_chemical_formula_moiety         'C34 H22 N4 O4 , 2C5 H9 N O , C3 H8 O'
_chemical_formula_sum            'C47 H48 N6 O7'
_chemical_formula_weight         808.91
_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--propan-2-ol
(1/2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.463(8)
_cell_angle_beta                 101.314(8)
_cell_angle_gamma                104.750(8)
_cell_formula_units_Z            1
_cell_length_a                   8.7737(10)
_cell_length_b                   10.4982(11)
_cell_length_c                   11.7877(12)
_cell_measurement_reflns_used    21638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.7
_cell_volume                     1007.1(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1110P)^2^+0.3234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3305
_reflns_number_total             4103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3130.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        1007.07(19)
_cod_database_code               2017188
_cod_database_fobs_code          2017188