Novel triptycene-based cylindrical macrotricyclic host: synthesis and complexation with paraquat derivatives.
Zong, Qian-Shou; Chen, Chuan-Feng; Organic letters 8 (2006) 211–214; doi:10.1021/ol052325w

data_1505813
_publ_section_title
;
 Novel triptycene-based cylindrical macrotricyclic host: synthesis and
 complexation with paraquat derivatives.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              211
_journal_page_last               214
_journal_paper_doi               10.1021/ol052325w
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C85.5 H102.5 Cl F12 N2.5 O17 P2'
_chemical_formula_weight         1762.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.303(2)
_cell_length_b                   16.558(2)
_cell_length_c                   19.187(3)
_cell_measurement_reflns_used    4786
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.20
_cell_volume                     4821.5(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26989
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.3641
_reflns_number_gt                4209
_reflns_number_total             9822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052325wsi20050925_112540.cif
_cod_data_source_block           50411b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4821.9(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C85.50 H102.50 Cl F12 N2.50 O17 P2'
_cod_database_code               1505813