Comparison of the crystal structures of 4,4'-bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl and 4,4'-bis[3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
Wan, Anqi; Penthala, Narsimha Reddy; Fifer, E. Kim; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 71 (2015) 1132–1135; doi:10.1107/S2056989015015352

data_2241095
_publ_section_title
;
 Comparison of the crystal structures of
 4,4'-bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl and
 4,4'-bis[3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
;
_journal_coeditor_code           RZ5164
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1132
_journal_page_last               1135
_journal_paper_doi               10.1107/S2056989015015352
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C30 H36 N2'
_chemical_formula_moiety         'C30 H36 N2'
_chemical_formula_sum            'C30 H36 N2'
_chemical_formula_weight         424.61
_chemical_name_systematic
;
4,4'-Bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.0310(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9870(6)
_cell_length_b                   7.0390(3)
_cell_length_c                   15.7840(11)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2412.6(2)
_computing_cell_refinement
;
<i>SCALEPACK</i> (Otwinowski & Minor, 2006)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1998)
;
_computing_data_reduction
;
<i>DENZO-SMN</i> (Otwinowski & Minor, 2006)
;
_computing_molecular_graphics
;
<i>XP in SHELXTL</i> (Sheldrick, 2008b)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008b) and <i>CIFFIX</i> (Parkin,
2013)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans at fixed \c = 55\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54455
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2008a)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3347
_reflns_number_total             5546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5164sup1.cif
_cod_data_source_block           I
_cod_database_code               2241095
_cod_database_fobs_code          2241095
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              45573
_shelxl_version_number           2.014