2,4,6-Collidine
Bond, Andrew D.; Davies, John E.; Acta Crystallographica Section E 57 (2001) o1141–o1142; doi:10.1107/S1600536801018396

data_2200624
_publ_section_title
;
 2,4,6-Collidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1141
_journal_page_last               o1142
_journal_paper_doi               10.1107/S1600536801018396
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C8 H11 N'
_chemical_formula_sum            'C8 H11 N'
_chemical_formula_weight         121.18
_chemical_melting_point          230
_chemical_name_common            2,4,6-Collidine
_chemical_name_systematic
;
 2,4,6-Trimethylpyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.427(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7773(5)
_cell_length_b                   20.3849(11)
_cell_length_c                   8.9935(4)
_cell_measurement_reflns_used    16950
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1535.30(14)
_computing_cell_refinement
'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 HKL, DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0693
_diffrn_reflns_av_sigmaI/netI    .0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11768
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .062
_exptl_absorpt_correction_T_max  .955
_exptl_absorpt_correction_T_min  .796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             528
_exptl_crystal_size_rad          .15
_refine_diff_density_max         .205
_refine_diff_density_min         -.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          .0927
_refine_ls_R_factor_gt           .0707
_refine_ls_shift/su_max          .024
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.8878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1931
_reflns_number_gt                2056
_reflns_number_total             2701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6121.cif
_cod_data_source_block           I
_cod_original_cell_volume        1535.29(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200624
_cod_database_fobs_code          2200624