Thiacalix[4]arene‒potassium assemblies: a supramolecular architecture based on coordination polymers and a dimeric structure based on triangular pyramidal arrangements
Yamada, Manabu; Hamada, Fumio; CrystEngComm 13 (2011) 2494–; doi:10.1039/c0ce00824a

data_7205809
_publ_section_title
;
 Thiacalix[4]arene--potassium assemblies: a supramolecular architecture
 based on coordination polymers and a dimeric structure based on
 triangular pyramidal arrangements
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2494
_journal_paper_doi               10.1039/c0ce00824a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C72 H84 K8 O14 S8 '
_chemical_formula_sum            'C72 H84 K8 O14 S8'
_chemical_formula_weight         1742.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1440(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.7148(6)
_cell_length_b                   13.1573(5)
_cell_length_c                   23.5690(12)
_cell_measurement_reflns_used    28078
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3903.2(3)
_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      120.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.53
_refine_diff_density_min         -2.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8930
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1104P)^2^+7.2211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                7183
_reflns_number_total             8930
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0ce00824a.txt
_cod_data_source_block           '_D-t-BTC4A-K-n-BuOH'
_cod_original_formula_sum        'C72 H84 K8 O14 S8 '
_cod_database_code               7205809