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_2242111
_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          'C14 H9.43 O4, C6 H7.32 N O, C6 H7.25 N O'
_chemical_formula_moiety         'C14 H9.43 O4, C6 H7.32 N O, C6 H7.25 N O'
_chemical_formula_sum            'C26 H24 N2 O6'
_chemical_formula_weight         460.47
_chemical_name_systematic
;
Biphenyl-4,4'-dicarboxylic acid--4-methoxypyridine (1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.0000
_cell_angle_beta                 104.943(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.354(6)
_cell_length_b                   7.4166(16)
_cell_length_c                   16.674(5)
_cell_measurement_reflns_used    20884
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      3.02
_cell_volume                     2193.0(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0353
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20851
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0656P)^2^+0.1824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4085
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5847sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2192.9(10)
_cod_database_code               2242111
_shelx_hkl_checksum              83022
_shelx_res_checksum              34423
_cod_database_fobs_code 2242111