Supramolecular synthon polymorphism in 2 : 1 co-crystal of 4-hydroxybenzoic acid and 2,3,5,6-tetramethylpyrazine
Sreekanth, B. R.; Vishweshwar, Peddy; Vyas, K.; Chemical Communications (Cambridge, United Kingdom)  (2007) 2375–2377; doi:10.1039/b700082k

data_7113281
_publ_section_title
;
 Supramolecular synthon polymorphism in 2 : 1 co-crystal of
 4-hydroxybenzoic acid and 2,3,5,6-tetramethylpyrazine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   23
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2375
_journal_page_last               2377
_journal_paper_doi               10.1039/b700082k
_journal_year                    2007
_chemical_formula_moiety         'C8 H12 N2, 2(C7 H6 O3)'
_chemical_formula_sum            'C22 H24 N2 O6'
_chemical_formula_weight         412.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 109.904(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5495(11)
_cell_length_b                   10.3154(9)
_cell_length_c                   10.2205(11)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1045.78(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'X-Seed 2.0'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9835
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12161
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       72.4(16)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2371
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2621.9300 3565.3300 955.7050
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                1382
_reflns_number_total             2371
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             7101970
_cod_data_source_file            b700082k.txt
_cod_data_source_block           4HBA_TMP_form_2
_cod_original_cell_volume        1045.8(2)
_cod_original_formula_sum        'C22 H24 N2 O6 '
_cod_database_code               7113281