Thiacalix[4]arene‒rubidium assembly: supramolecular architecture based on alkali metal coordination and cation‒π interactions
Yamada, Manabu; Shimakawa, Yoshifumi; Kondo, Yoshihiko; Hamada, Fumio; CrystEngComm 12 (2010) 1311–; doi:10.1039/b916317d

data_7211895
_publ_section_title
;
 Thiacalix[4]arene--rubidium assembly: supramolecular architecture based
 on alkali metal coordination and cation--\p interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1311
_journal_paper_doi               10.1039/b916317d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C26 H23 O6 Rb S4, 0.5(C52 H46 O12 Rb2 S8)'
_chemical_formula_sum            'C52 H46 O12 Rb2 S8'
_chemical_formula_weight         1290.34
_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'
_audit_creation_date             2009-09-24
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                88.967(2)
_cell_angle_beta                 85.6540(18)
_cell_angle_gamma                80.5530(19)
_cell_formula_units_Z            2
_cell_length_a                   9.8707(4)
_cell_length_b                   12.7458(7)
_cell_length_c                   21.8848(12)
_cell_measurement_reflns_used    18598
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_cell_volume                     2708.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22121
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9854
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0589P)^2^+2.0079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                8485
_reflns_number_total             9854
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b916317d.txt
_cod_data_source_block           '_D-t-BuTC4A-Rb'
_cod_original_formula_sum        'C52 H46 O12 Rb2 S8 '
_cod_database_code               7211895