Inherent helicity in an extended tris-bipyridyl molecular cage.
Perkins, David F; Lindoy, Leonard F; Meehan, George V; Turner, Peter; Chemical communications (Cambridge, England)  (2004) 152–153; doi:10.1039/b312716h

data_7102426
_publ_section_title
;
 Inherent helicity in an extended tris-bipyridyl molecular cage.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              152
_journal_page_last               153
_journal_paper_doi               10.1039/b312716h
_journal_year                    2004
_chemical_formula_sum            'C112.5 H126 N8 O6.5'
_chemical_formula_weight         1694.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                71.105(11)
_cell_angle_beta                 78.998(8)
_cell_angle_gamma                70.890(11)
_cell_formula_units_Z            2
_cell_length_a                   15.555(4)
_cell_length_b                   16.622(2)
_cell_length_c                   23.495(6)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.72
_cell_volume                     5406(2)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997)
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin.  The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Diffraction Cryojet.
;
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker Kappa with 4 chip CCD detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'Double Diamond 111'
_diffrn_radiation_source         'ChemMatCARS, APS, Argonne National Lab, USA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101066
_diffrn_reflns_theta_full        18.24
_diffrn_reflns_theta_max         18.24
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        10.77
_diffrn_standards_interval_count
;
First 50 frames recollected at of data collection
;
_diffrn_standards_number         146
_exptl_absorpt_coefficient_mu    0.042
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1613
_refine_ls_shift/su_max          0.006
_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^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4067
_refine_ls_wR_factor_ref         0.4376
_reflns_number_gt                10853
_reflns_number_total             14377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312716h.txt
_cod_data_source_block           lfl38
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C112.50 H126 N8 O6.50'
_cod_database_code               7102426