1,1'-(4,4'-Bipiperidine-1,1'-diyl)bis(2,2,2-trifluoroethanone)
Yadav, Vitthal N.; Hansen, Tore; Görbitz, Carl Henrik; Acta Crystallographica Section E 67 (2011) o1691–; doi:10.1107/S1600536811022434

data_2230815
_publ_section_title
;
 1,1'-(4,4'-Bipiperidine-1,1'-diyl)bis(2,2,2-trifluoroethanone)
;
_journal_coeditor_code           NG5179
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1691
_journal_paper_doi               10.1107/S1600536811022434
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H18 F6 N2 O2'
_chemical_formula_moiety         'C14 H18 F6 N2 O2'
_chemical_formula_sum            'C14 H18 F6 N2 O2'
_chemical_formula_weight         360.30
_chemical_melting_point          397
_chemical_name_common            N,N'-di-trifluoroacetyl-4,4'-bipiperidine
_chemical_name_systematic
;
1,1'-(4,4'-Bipiperidine-1,1'-diyl)bis(2,2,2-trifluoroethanone)
;
_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                99.952(2)
_cell_angle_beta                 108.564(2)
_cell_angle_gamma                101.542(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6825(12)
_cell_length_b                   6.7350(12)
_cell_length_c                   9.3089(16)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.3867
_cell_volume                     376.30(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3303
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             186
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.1258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1586
_reflns_number_total             1731
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5179.cif
_cod_data_source_block           I
_cod_database_code               2230815
_cod_database_fobs_code          2230815