A triptycene-based bis(crown ether) host: complexation with both paraquat derivatives and dibenzylammonium salts.
Han, Tao; Chen, Chuan-Feng; Organic letters 8 (2006) 1069–1072; doi:10.1021/ol053008s

data_1505863
_publ_section_title
;
 A triptycene-based bis(crown ether) host: complexation with both paraquat
 derivatives and dibenzylammonium salts.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1069
_journal_page_last               1072
_journal_paper_doi               10.1021/ol053008s
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C70 H84 F12 N2 O16 P2'
_chemical_formula_weight         1499.33
_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                114.553(4)
_cell_angle_beta                 91.187(4)
_cell_angle_gamma                102.178(5)
_cell_formula_units_Z            4
_cell_length_a                   15.069(3)
_cell_length_b                   24.790(6)
_cell_length_c                   25.460(6)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.30
_cell_volume                     8393(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1516
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.740019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ? '
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1865
_refine_ls_number_reflns         29368
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                8360
_reflns_number_total             29368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol053008ssi20060216_040927.cif
_cod_data_source_block           50601d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505863