Supramolecular stereoisomer ‒ the conformational isomer of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol in the different inclusion compounds
Guo, Fang; Guo, Wen Sheng; Toda, Fumio; CrystEngComm 5 (2003) 45–; doi:10.1039/b211416j

data_7204574
_publ_section_title
;
 Supramolecular stereoisomer -- the conformational isomer of
 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol in the different inclusion
 compounds
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              45
_journal_paper_doi               10.1039/b211416j
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C25 H37.5 N O2'
_chemical_formula_weight         384.06
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.954(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.220(3)
_cell_length_b                   10.568(4)
_cell_length_c                   15.517(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2084.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4403
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                1870
_reflns_number_total             3469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211416j.txt
_cod_data_source_block           samp304
_cod_original_cell_volume        2084.3(10)
_cod_original_formula_sum        'C25 H37.50 N O2'
_cod_database_code               7204574