C-H—O Hydrogen Bonds in β-Sheetlike Networks: Combined X-ray Crystallography and High-Pressure Infrared Study
Kwang Ming Lee; Hai-Chou Chang; Jyh-Chiang Jiang; Jack C. C. Chen; Hsiang-En Kao; Sheng Hsien Lin; Ivan J. B. Lin; Journal of the American Chemical Society 125 (2003) 12358–12364; doi:10.1021/ja036719z

data_4114241
_publ_contact_author             'Prof. Hai-Chou Chang'
_publ_contact_author_email       hcchang@mail.ndhu.edu.tw
_publ_contact_author_fax         (886)-3-8633570
_publ_contact_author_phone       (886)-3-8633585
_publ_section_title
;
 C-H---O Hydrogen Bonds in \b-Sheetlike Networks: Combined X-ray
 Crystallography and High-Pressure Infrared Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12358
_journal_page_last               12364
_journal_paper_doi               10.1021/ja036719z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C9 H10 Br N5 O'
_chemical_formula_weight         284.13
_chemical_name_common
;
1-Acetamido-3-(2-pyrimidinyl)-imidazolium bromide
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 100.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.020(6)
_cell_length_b                   7.128(2)
_cell_length_c                   11.941(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.86
_cell_measurement_theta_min      10.63
_cell_volume                     2175.5(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXS'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7247
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        3.94
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.766
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       column
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+2.7284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1645
_reflns_number_total             1908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036719zsi20030624_020042_2.cif
_cod_data_source_block           Br
_cod_original_cell_volume        2175.5(13)
_cod_database_code               4114241