A host–guest 1:2 inclusion compound of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol and 4-methoxybenzaldehyde
Cheng Wang; Ningbo Gong; Yang Lu; Acta Crystallographica Section E 58 (2002) o1339–o1340; doi:10.1107/S1600536802019670

data_2201305
_publ_section_title
;
 A host--guest 1:2 inclusion compound of
 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol and 4-methoxybenzaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1339
_journal_page_last               o1340
_journal_paper_doi               10.1107/S1600536802019670
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C30 H22 O2, 2C8 H8 O2'
_chemical_formula_moiety         'C30 H22 O2, 2C8 H8 O2'
_chemical_formula_sum            'C46 H38 O6'
_chemical_formula_weight         686.80
_chemical_name_systematic
;
1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol--4-methoxybenzaldehyde (1/2)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5930(10)
_cell_length_b                   18.1810(10)
_cell_length_c                   12.6490(10)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1840.2(3)
_computing_cell_refinement       'SCALE (MacScience, 1996)'
_computing_data_collection       'DENZO (MacScience, 1996)'
_computing_data_reduction        SCALE
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.1
_diffrn_measured_fraction_theta_max 1.1
_diffrn_measurement_device_type  'MAC DIP 2030K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotate anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5896
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         0.0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.6270P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                3101
_reflns_number_total             3223
_reflns_threshold_expression     'F^2^ >= 2\s(F^2^)'
_cod_data_source_file            bt6194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201305
_cod_database_fobs_code          2201305