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_7208189
_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:phtalic acid cocrystal'
_chemical_name_systematic
;
pyrazine:phthalic acid cocrystal
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 122.2085(29)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.93440(24)
_cell_length_b                   13.59704(73)
_cell_length_c                   14.51054(72)
_cell_measurement_temperature    295
_cell_volume                     1157.62(10)
_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    1.4128(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_pd_block_diffractogram_id       pyrphtalprofile
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        9215
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.092
_pd_proc_ls_prof_wR_expected     0.115
_pd_proc_ls_prof_wR_factor       0.122
_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   1.064
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     105
_refine_ls_number_restraints     61
_refine_ls_R_I_factor            .034
_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           pyrphtal
_cod_database_code               7208189