Triptycene-derived calix[6]resorcinarene-like hosts: synthesis, structure and self-assemblies in the solid state
Peng-Fei Li; Chuan-Feng Chen; Chem.Commun. 47 (2011) 12170–; doi:10.1039/c1cc15895c

data_7107026
_publ_section_title
;
 Triptycene-derived calix[6]resorcinarene-like hosts: synthesis, structure
 and self-assemblies in the solid state
;
_journal_name_full               Chem.Commun.
_journal_page_first              12170
_journal_paper_doi               10.1039/c1cc15895c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C74 H75 Cl12 O6'
_chemical_formula_weight         1485.74
_chemical_name_systematic
;
?
;
_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                109.86(3)
_cell_angle_beta                 100.40(3)
_cell_angle_gamma                107.82(3)
_cell_formula_units_Z            2
_cell_length_a                   12.717(3)
_cell_length_b                   17.240(3)
_cell_length_c                   18.924(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3522(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31373
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.8586
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.396
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.396
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1819
_refine_ls_shift/su_max          0.398
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4300
_refine_ls_wR_factor_ref         0.4428
_reflns_number_gt                10195
_reflns_number_total             12871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15895c.txt
_cod_data_source_block           a
_cod_original_cell_volume        3522.6(12)
_cod_database_code               7107026