Halo-Derivatised Calix[4]tubes
Matthews, Susan E.; Felix, Vitor; Drew, Michael G. B.; Beer, Paul D.; Organic & Biomolecular Chemistry 1 (2003) 1232–; doi:10.1039/b211303a

data_7151383
_publ_section_title
;
 Halo-Derivatised Calix[4]tubes
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1232
_journal_paper_doi               10.1039/b211303a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C81.5 H93 Cl4 I4 N0 O11.5'
_chemical_formula_weight         1905.96
_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                81.631(10)
_cell_angle_beta                 81.645(10)
_cell_angle_gamma                67.077(10)
_cell_formula_units_Z            2
_cell_length_a                   11.413(17)
_cell_length_b                   13.296(17)
_cell_length_c                   32.14(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4423(10)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 5 min.'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19032
_diffrn_reflns_theta_max         22.40
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_refine_diff_density_max         0.843
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1650P)^2^+3.6530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                7311
_reflns_number_total             10452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211303a.txt
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C81.50 H93 Cl4 I4 N0 O11.50'
_cod_database_code               7151383