Crystal structure of the co-crystal of 5-aminoisophthalic acid and 1,2-bis(pyridin-4-yl)ethene
McGuire, Scott C.; Travis, Steven C.; Tuohey, Daniel W.; Deering, Thomas J.; Martin, Bob; Cox, Jordan M.; Benedict, Jason B.; Acta Crystallographica Section E 72 (2016) 639–642; doi:10.1107/S2056989016005259

data_2241645
_publ_section_title
;
 Crystal structure of the co-crystal of 5-aminoisophthalic acid and
 1,2-bis(pyridin-4-yl)ethene
;
_journal_coeditor_code           HB7561
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              639
_journal_page_last               642
_journal_paper_doi               10.1107/S2056989016005259
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H10 N2, C8 H7 N O4'
_chemical_formula_moiety         'C12 H10 N2, C8 H7 N O4'
_chemical_formula_sum            'C20 H17 N3 O4'
_chemical_formula_weight         363.36
_chemical_name_systematic
;
5-Aminoisophthalic acid--1,2-bis(pyridin-4-yl)ethene (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1614(10)
_cell_length_b                   12.0782(12)
_cell_length_c                   14.0537(14)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    90
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.81
_cell_volume                     1718.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24372
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.204
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.2884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                4519
_reflns_number_total             6546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7561sup1.cif
_cod_data_source_block           I
_cod_database_code               2241645
_cod_database_fobs_code          2241645
_shelxl_version_number           .2013