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_2017189
_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 , 3C5 H9 N O'
_chemical_formula_moiety         'C34 H22 N4 O4, 3(C5 H9 N O)'
_chemical_formula_sum            'C49 H49 N7 O7'
_chemical_formula_weight         847.95
_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 (1/3)
;
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_cell_length_b                   10.1565(9)
_cell_length_c                   12.7300(11)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
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_cell_volume                     1059.84(17)
_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)
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_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
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
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_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0799
_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^)+(0.0957P)^2^+0.9685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2017189