The use of the triptycene framework for observing O⋯CO molecular interactions
Lari, Alberth; Pitak, Mateusz B.; Coles, Simon J.; Bresco, Emma; Belser, Peter; Beyeler, Andreas; Pilkington, Melanie; Wallis, John D.; CrystEngComm 13 (2011) 6978–; doi:10.1039/c1ce05955f

data_7206859
_publ_section_title
;
 The use of the triptycene framework for observing O&#x22EF;C&#xE001;O
 molecular interactions
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6978
_journal_paper_doi               10.1039/c1ce05955f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C25 H20 O5.5'
_chemical_formula_weight         408.41
_chemical_name_systematic
;
1,4-Dihydroxytriptycene-9,10-dicarbaldehyde
ethyl acetate solvate cpd 19.0.75ethyl acetate
;
_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                69.585(4)
_cell_angle_beta                 69.800(4)
_cell_angle_gamma                77.586(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3754(7)
_cell_length_b                   9.6285(7)
_cell_length_c                   11.4470(9)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.33
_cell_volume                     903.60(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11192
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                2208
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05955f.txt
_cod_data_source_block           hydrox4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206859