Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor
Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.; Molecular Pharmaceutics 4 (2007) 401–; doi:10.1021/mp070012s

data_1505201
_publ_section_title
;
 Hierarchy of Supramolecular Synthons:&#x00A0; Persistent
 Hydroxyl&#x00B7;&#x00B7;&#x00B7;Pyridine Hydrogen Bonds in Cocrystals
 That Contain a Cyano Acceptor
;
_journal_issue                   3
_journal_name_full               'Molecular Pharmaceutics'
_journal_page_first              401
_journal_paper_doi               10.1021/mp070012s
_journal_volume                  4
_journal_year                    2007
_chemical_formula_sum            'C24 H18 N4 O2'
_chemical_formula_weight         394.42
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.972(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.87(2)
_cell_length_b                   7.586(5)
_cell_length_c                   6.915(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2090(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.1942
_diffrn_reflns_av_sigmaI/netI    0.2189
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4455
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.717
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                669
_reflns_number_total             2425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp070012ssi20070321_042532.cif
_cod_data_source_block           jb453b1
_cod_database_code               1505201