Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal
Chia, Tze Shyang; Quah, Ching Kheng; Acta Crystallographica Section B 73 (2017) 285–295; doi:10.1107/S2052520616019405

data_2108055
_publ_section_title
;
 Temperature-induced first-order displacive phase transition of
 isonicotinamide-4-methoxybenzoic acid co-crystal
;
_journal_coeditor_code           GW5049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              285
_journal_page_last               295
_journal_paper_doi               10.1107/S2052520616019405
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C8 H8 O3, C6 H6 N2 O'
_chemical_formula_sum            'C14 H14 N2 O4'
_chemical_formula_weight         274.27
_chemical_name_systematic
;
Isonicotinamide 4-methoxybenzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.909(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.333(2)
_cell_length_b                   5.1356(5)
_cell_length_c                   24.966(2)
_cell_measurement_reflns_used    4328
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.56
_cell_volume                     2606.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), Mercury (Macrae, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0268
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         1.632
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0504
_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^)+(0.0675P)^2^+1.2363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2619
_reflns_number_total             3212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw5049sup1.cif
_cod_data_source_block           mo_in4meo2_0m
_cod_database_code               2108055
_cod_database_fobs_code          2108055
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              29285
_shelx_res_checksum              11233