2,6-Bis(1<i>H</i>-imidazol-1-ylmethyl)pyridine sesquihydrate
Xiang-Tai Meng; Qing-Shan Li; Feng-Bo Xu; Hai-Bin Song; Zheng-Zhi Zhang; Acta Crystallographica Section E 61 (2005) o4338–o4339; doi:10.1107/S1600536805038742

data_2207631
_publ_section_title
;
 2,6-Bis(1<i>H</i>-imidazol-1-ylmethyl)pyridine sesquihydrate
;
_journal_coeditor_code           RZ6142
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4338
_journal_page_last               o4339
_journal_paper_doi               10.1107/S1600536805038742
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H13 N5, 1.5H2 O'
_chemical_formula_moiety         'C13 H13 N5, 1.5H2 O'
_chemical_formula_sum            'C13 H16 N5 O1.5'
_chemical_formula_weight         266.31
_chemical_name_systematic
;
2,6-Bis(1H-imidazol-1-ylmethyl)pyridine 1.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.794(4)
_cell_angle_beta                 87.324(4)
_cell_angle_gamma                65.873(4)
_cell_formula_units_Z            4
_cell_length_a                   9.260(2)
_cell_length_b                   10.846(3)
_cell_length_c                   15.531(4)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.25
_cell_volume                     1390.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7869
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.1192P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2796
_reflns_number_total             5600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6142.cif
_cod_data_source_block           I
_cod_database_code               2207631
_cod_database_fobs_code          2207631