Mechanochemical synthesis of pyrazine:dicarboxylic acid cocrystals and a study of dissociation by quantitative phase analysis
Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William; CrystEngComm 14 (2012) 5203–; doi:10.1039/c2ce25121c

data_7208191
_publ_section_title
;
 Mechanochemical synthesis of pyrazine:dicarboxylic acid cocrystals and a
 study of dissociation by quantitative phase analysis
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5203
_journal_paper_doi               10.1039/c2ce25121c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_iupac          '(C8 H6 O4), (C4 H4 N2)'
_chemical_formula_moiety         'C8 H6 O4, C4 H4 N2'
_chemical_formula_structural     '(C8 H6 O4), (C4 H4 N2)'
_chemical_formula_sum            'C12 H10 N2 O4'
_chemical_formula_weight         246.22
_chemical_name_common            'pyrazine:terephthalic acid cocrystal'
_chemical_name_systematic
;
pyrazine:terephthalic acid cocrystal
;
_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'
_cell_angle_alpha                94.9505(15)
_cell_angle_beta                 93.5324(20)
_cell_angle_gamma                115.2753(18)
_cell_formula_units_Z            1
_cell_length_a                   3.81056(10)
_cell_length_b                   7.07204(32)
_cell_length_c                   11.50344(44)
_cell_measurement_temperature    295
_cell_volume                     277.604(19)
_computing_cell_refinement       'DICVOL 06 (Louer et al)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'Topas Academic (Coelho 2007)'
_computing_structure_solution    'DASH (David et al 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector                 X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.4728(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             128
_pd_block_diffractogram_id       pyrterprofile
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        36861
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.045
_pd_proc_ls_prof_wR_expected     0.024
_pd_proc_ls_prof_wR_factor       0.058
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.445
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    31
_refine_ls_number_parameters     41
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            .016
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2ce25121c.txt
_cod_data_source_block           pyrter
_cod_database_code               7208191