Different metal-ion-induced dimeric self-assembling cavities based on thiacalix[4]benzocrown-4 isomers.
Li, Xiong; Li, Yan; Yang, Wei-Ping; Chen, Yuan-Yin; Gong, Shu-Ling; Dalton transactions (Cambridge, England : 2003) 40 (2011) 367–376; doi:10.1039/c0dt00543f

data_7014357
_publ_section_title
;
 Different metal-ion-induced dimeric self-assembling cavities based on
 thiacalix[4]benzocrown-4 isomers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              367
_journal_page_last               376
_journal_paper_doi               10.1039/c0dt00543f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C52 H62 Cl4 O6 S4'
_chemical_formula_weight         1053.06
_chemical_name_systematic
; 
1,3-alternate-5,11,17,23-Tetra-tert-butyl-25,27-[1,2-
bis(oxyethoxy)benzene]-2,8,14,20-tetra-thiacalix[4]arene 
;
_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                76.995(2)
_cell_angle_beta                 69.653(2)
_cell_angle_gamma                87.282(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0598(11)
_cell_length_b                   14.4713(11)
_cell_length_c                   16.9810(13)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.35
_cell_volume                     3154.5(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
During the refinement,the non-coordinated solvent molecules
are severely disordered and could not be modeled by discrete
atoms in the complexes. Correspondingly, the contribution
of the solvent to the diffraction pattern was subtracted
using SQUEEZE procedure of  <i>PLATON</i> (Spek, 2003),
resultig in very large accessible void in the structure.
The result indicated that the solvent-accessible void in
the unit cell has one volume of ca. 578.4\%A^3^, and this
residual electron-density count amounted to 119.0
electrons, corresponding to nearly two molecules of
methanol and two molecules of dichloromethane.
;
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     1418
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                7274
_reflns_number_total             11058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00543F.TXT
_cod_data_source_block           CCDC-740901
_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_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014357