Multiple Hydrogen Bonds in Pyridine-2,6-dimethanol and Benzene-1,3,5-trimethanol
Bell, W.; Coupar, P. I.; Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 2520–2524; doi:10.1107/S0108270196006014

data_2005486
_publ_section_title
;
 Multiple Hydrogen Bonds in Pyridine-2,6-dimethanol and
 Benzene-1,3,5-trimethanol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2520
_journal_page_last               2524
_journal_paper_doi               10.1107/S0108270196006014
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C7 H9 N1 O2'
_chemical_formula_moiety         'C7 H9 N1 O2'
_chemical_formula_sum            'C7 H9 N O2'
_chemical_formula_weight         139.15
_chemical_name_systematic
;
Pyridine-2,5-dimethanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.41(2)
_cell_angle_beta                 80.27(2)
_cell_angle_gamma                67.121(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8730(10)
_cell_length_b                   7.2268(14)
_cell_length_c                   7.471(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      11.74
_cell_volume                     334.88(12)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON (Spek, 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect (macro PREPCIF)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1945
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults; C---H 0.93--0.97 and O---H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0644P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1328
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          1039
_reflns_number_total             1945
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1110.cif
_cod_data_source_block           I
_cod_original_cell_volume        334.87(11)
_cod_database_code               2005486