Supramolecular assembly based on p-sulfonatothiacalix[6]arene with sodium and water molecules
Yamada, Manabu; Kondo, Yoshihiko; Akimoto, Kazuhiko; Kabuto, Chizuko; Hamada, Fumio; New Journal of Chemistry 31 (2007) 1874–; doi:10.1039/b706891c

data_7052210
_publ_section_title
;
 Supramolecular assembly based on p-sulfonatothiacalix[6]arene with
 sodium and water molecules
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1874
_journal_paper_doi               10.1039/b706891c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C36 H76 Na2 O50 S12 '
_chemical_formula_sum            'C36 H76 Na2 O50 S12'
_chemical_formula_weight         1739.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.895(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   27.7660(14)
_cell_length_b                   11.5247(6)
_cell_length_c                   21.2342(10)
_cell_measurement_reflns_used    26164
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     6770.1(6)
_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    SIR2004
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29912
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7743
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1222P)^2^+66.4424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                5989
_reflns_number_total             7743
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b706891c.txt
_cod_data_source_block           '___yamada7'
_cod_original_formula_sum        'C36 H76 Na2 O50 S12 '
_cod_database_code               7052210