Thiacalix[4]tube: synthesis, X-ray crystal structure and preliminary binding studies Electronic supplementary information (ESI) available: full experimental details, including synthesis and characterisation of 4 and 5, and the crystallographic study of 6. See http://www.rsc.org/suppdata/nj/b1/b106094p/
Matthews, Susan E.; Felix, Vitor; Drew, Michael G. B.; Beer, Paul D.; New Journal of Chemistry 25 (2001) 1355–; doi:10.1039/b106094p

data_7051210
_publ_section_title
;
 Thiacalix[4]tube: synthesis, X-ray crystal structure and preliminary
 binding studies Electronic supplementary information (ESI) available:
 full experimental details, including synthesis and characterisation of
 4 and 5, and the crystallographic study of 6. See
 http://www.rsc.org/suppdata/nj/b1/b106094p/
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1355
_journal_paper_doi               10.1039/b106094p
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C91 H118 Cl6 O16 S8'
_chemical_formula_weight         1937.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 101.478(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.72(2)
_cell_length_b                   19.67(3)
_cell_length_c                   12.796(15)
_cell_measurement_temperature    293(2)
_cell_volume                     5111(11)
_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 2 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4661
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2044
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2868
_refine_ls_wR_factor_ref         0.3628
_reflns_number_gt                2021
_reflns_number_total             4661
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b106094p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C91 H118 Cl6 O16 S8 '
_cod_database_code               7051210