3-Picoline
Bond, Andrew D.; Davies, John E.; Acta Crystallographica Section E 57 (2001) o1087–o1088; doi:10.1107/S1600536801017536

data_2200598
_publ_section_title
;
 3-Picoline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1087
_journal_page_last               o1088
_journal_paper_doi               10.1107/S1600536801017536
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H7 N'
_chemical_formula_moiety         'C6 H7 N'
_chemical_formula_sum            'C6 H7 N'
_chemical_formula_weight         93.13
_chemical_melting_point          254.9
_chemical_name_common            3-picoline
_chemical_name_systematic        3-methylpyridine
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3516(9)
_cell_length_b                   9.7925(10)
_cell_length_c                   5.7651(3)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     527.94(8)
_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_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0397
_diffrn_reflns_av_sigmaI/netI    .0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2718
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             200
_exptl_crystal_size_rad          .15
_refine_diff_density_max         .171
_refine_diff_density_min         -.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .0415
_refine_ls_R_factor_gt           .0398
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0757P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1059
_reflns_number_gt                643
_reflns_number_total             665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6087.cif
_cod_data_source_block           I
_cod_database_code               2200598
_cod_database_fobs_code          2200598