Crystallisation and physicochemical property characterisation of conformationally-locked co-crystals of fenamic acid derivatives
Wittering, K. E.; Agnew, L. R.; Klapwijk, A. R.; Robertson, K.; Cousen, A. J. P.; Cruickshank, D. L.; Wilson, C. C.; CrystEngComm 17 (2015) 3610–; doi:10.1039/C5CE00297D

data_1518961
_publ_section_title
;
 Crystallisation and physicochemical property characterisation of
 conformationally-locked co-crystals of fenamic acid derivatives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3610
_journal_paper_doi               10.1039/C5CE00297D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C15 H15 N1 O2, 0.5(C10 H8 N2)'
_chemical_formula_sum            'C20 H19 N2 O2'
_chemical_formula_weight         319.37
_chemical_name_common
;
mefenamic acid and 4,4'-Bipyridine complex
;
_chemical_name_systematic
'2-(2,3-dimethylphenyl)aminobenzoic acid and 4,4'bipyridine complex'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-10 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.135(4)
_cell_angle_beta                 99.428(4)
_cell_angle_gamma                98.758(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3086(3)
_cell_length_b                   8.6692(4)
_cell_length_c                   13.6320(5)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5773
_cell_measurement_theta_min      2.8830
_cell_volume                     800.46(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0457P)^2^+0.1998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2899
_reflns_number_total             4011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00297d2.cif
_cod_data_source_block           c:\xrd\mef44b~1\final\p13ccw81
_cod_depositor_comments
'Adding full bibliography for 1518960--1518962.cif.'
_cod_database_code               1518961