Geometric Change of a Thiacalix[4]arene Supramolecular Gel with Volatile Gases and Its Chromogenic Detection for Rapid Analysis.
Kim, Ka Young; Park, Sunhong; Jung, Sung Ho; Lee, Shim Sung; Park, Ki-Min; Shinkai, Seiji; Jung, Jong Hwa; Inorganic chemistry 53 (2014) 3004–3011; doi:10.1021/ic402804p

data_4337639
_publ_section_title
;
 Geometric Change of a Thiacalix[4]arene Supramolecular Gel with Volatile
 Gases and Its Chromogenic Detection for Rapid Analysis.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3004
_journal_page_last               3011
_journal_paper_doi               10.1021/ic402804p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C153 H191 Co4 K4 N3 O46 S12, 8(H2 O)
;
_chemical_formula_sum            'C153 H207 Co4 K4 N3 O54 S12'
_chemical_formula_weight         3729.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2658(3)
_cell_length_b                   27.2658(3)
_cell_length_c                   27.2658(3)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.30
_cell_measurement_theta_min      2.36
_cell_volume                     20270.0(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            128976
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1488P)^2^+19.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                2801
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402804p_si_002.cif
_cod_data_source_block           blue
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               4337639