Guests inducing p-sulfonatocalix[4]arenes into nanocapsule and layer structure
Zheng, Guoli; Fan, Weiqiang; Song, Shuyan; Guo, Huadong; Zhang, HongJie; Journal of Solid State Chemistry 183 (2010) 1457–1463; doi:10.1016/j.jssc.2010.04.025

data_1563575
_publ_section_title
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 Guests inducing p-sulfonatocalix[4]arenes into nanocapsule and layer
 structure
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_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1457
_journal_page_last               1463
_journal_paper_doi               10.1016/j.jssc.2010.04.025
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C119.33 H99.33 N12.67 Na O54.17 S8 Tb2.33'
_chemical_formula_weight         3227.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.3160(10)
_cell_angle_beta                 106.2180(10)
_cell_angle_gamma                101.2820(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9184(8)
_cell_length_b                   24.1640(11)
_cell_length_c                   25.8181(12)
_cell_measurement_temperature    193(2)
_cell_volume                     9751.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_method       '\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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.780
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1545
_refine_ls_number_reflns         33806
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                20309
_reflns_number_total             33806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1457.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563575