<i>cis</i>-(Piperidine-2,6-diyl)dimethanol
Hartung, Jens; Stapf, Georg; Bergsträsser, Uwe; Acta Crystallographica Section E 63 (2007) o2586–o2587; doi:10.1107/S1600536807017771

data_2213171
_publ_section_title
;
 <i>cis</i>-(Piperidine-2,6-diyl)dimethanol
;
_journal_coeditor_code           BT2325
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2586
_journal_page_last               o2587
_journal_paper_doi               10.1107/S1600536807017771
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H15 N O2'
_chemical_formula_moiety         'C7 H15 N O2'
_chemical_formula_sum            'C7 H15 N O2'
_chemical_formula_weight         145.20
_chemical_melting_point          401
_chemical_name_systematic
;
cis-(Piperidine-2,6-diyl)dimethanol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.555(3)
_cell_length_b                   8.5120(19)
_cell_length_c                   9.906(2)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5387
_cell_measurement_theta_min      2.8247
_cell_volume                     802.7(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 Xcalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5200
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                1307
_reflns_number_total             1809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2325.cif
_cod_data_source_block           I
_cod_database_code               2213171
_cod_database_fobs_code          2213171