Azetidine, pyrrolidine and hexamethyleneimine at 170K
Bond, Andrew D.; Davies, John E.; Parsons, Simon; Acta Crystallographica Section C 64 (2008) o543–o546; doi:10.1107/S0108270108026012

data_2016798
_publ_section_title
;
 Azetidine, pyrrolidine and hexamethyleneimine at 170K
;
_journal_coeditor_code           FA3160
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o543
_journal_page_last               o546
_journal_paper_doi               10.1107/S0108270108026012
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H13 N'
_chemical_formula_moiety         'C6 H13 N'
_chemical_formula_sum            'C6 H13 N'
_chemical_formula_weight         99.17
_chemical_melting_point          236
_chemical_name_common            homopiperidine
_chemical_name_systematic
;
hexamethyleneimine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.110(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0201(14)
_cell_length_b                   10.3027(13)
_cell_length_c                   12.7322(15)
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.64
_cell_volume                     1319.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16092
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         3.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1254P)^2^+0.8949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                1824
_reflns_number_total             2509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3160.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016798
_cod_database_fobs_code          2016798