(<i>E</i>)-4-(4-Methylstyryl)pyridine–(<i>E</i>)-but-2-enedioic acid (2/1)
Tian-Jia Bu; Bao Li; Li-Xin Wu; Acta Crystallographica Section E 63 (2007) o3466–o3466; doi:10.1107/S1600536807033260

data_2214619
_publ_section_title
;
 (<i>E</i>)-4-(4-Methylstyryl)pyridine--(<i>E</i>)-but-2-enedioic acid
 (2/1)
;
_journal_coeditor_code           DN2213
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3466
_journal_page_last               o3466
_journal_paper_doi               10.1107/S1600536807033260
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C14 H13 N , C4 H4 O4'
_chemical_formula_moiety         '2C14 H13 N , C4 H4 O4'
_chemical_formula_sum            'C32 H30 N2 O4'
_chemical_formula_weight         506.58
_chemical_name_systematic
;
(<i>E</i>)-4-(4-Methylstyryl)pyridine--(E)-but-2-enedioic acid (2/1)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 104.610(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.9520(10)
_cell_length_b                   7.3477(3)
_cell_length_c                   17.0000(7)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      3.84
_cell_volume                     2653.4(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12115
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                2450
_reflns_number_total             3033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214619
_cod_database_fobs_code          2214619