Crystal structures of 4-methoxybenzoic acid‒1,3-bis(pyridin-4-yl)propane (2/1) and biphenyl-4,4'-dicarboxylic acid‒4-methoxypyridine (1/2)
Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 73 (2017) 1192–1196; doi:10.1107/S2056989017010167

data_2242110
_publ_section_title
;
 Crystal structures of 4-methoxybenzoic acid--1,3-bis(pyridin-4-yl)propane
 (2/1) and biphenyl-4,4'-dicarboxylic acid--4-methoxypyridine (1/2)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1192
_journal_page_last               1196
_journal_paper_doi               10.1107/S2056989017010167
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H14.59 N2, C8 H7.67 O3, C8 H7.74 O3'
_chemical_formula_moiety         'C13 H14.59 N2, C8 H7.67 O3, C8 H7.74 O3'
_chemical_formula_sum            'C29 H30 N2 O6'
_chemical_formula_weight         502.55
_chemical_name_systematic
;
4-Methoxybenzoic acid--1,3-bis(pyridin-4-yl)propane (2/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.087(16)
_cell_angle_beta                 90.593(17)
_cell_angle_gamma                113.241(15)
_cell_formula_units_Z            2
_cell_length_a                   7.759(3)
_cell_length_b                   8.733(4)
_cell_length_c                   19.904(7)
_cell_measurement_reflns_used    13611
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      3.02
_cell_volume                     1238.8(9)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
Il Milione (Burla <i>et al.</i>, 2007)
;
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12378
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.017
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                4561
_reflns_number_total             5653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5847sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1238.7(8)
_cod_database_code               2242110
_shelx_hkl_checksum              79642
_shelx_res_checksum              65603
_cod_database_fobs_code 2242110