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_7204573
_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            'C70 H56 O5'
_chemical_formula_weight         977.14
_space_group_IT_number           2
_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                100.572(11)
_cell_angle_beta                 104.897(11)
_cell_angle_gamma                113.581(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9719(15)
_cell_length_b                   15.119(2)
_cell_length_c                   16.799(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2761.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.661
_diffrn_measured_fraction_theta_max 0.661
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.9282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                4068
_reflns_number_total             6413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211416j.txt
_cod_data_source_block           gws04
_cod_depositor_comments
;

2017-12-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2761.4(7)
_cod_original_formula_sum        'C35 H28 O2.50'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     488.57
_cod_database_code               7204573