Permeable Layers with Large Windows in [(CH3CH2CH2)2NH2]5In5Sb6S19·1.45 H2O: High Ion-Exchange Capacity, Size Discrimination, and Selectivity for Cs Ions
Ding, Nan; Kanatzidis, Mercouri G.; Chemistry of Materials 19 (2007) 3867–; doi:10.1021/cm071179g

data_4001393
_publ_section_title
;
 Permeable Layers with Large Windows in
 [(CH3CH2CH2)2NH2]5In5Sb6S19&#x00B7;1.45 H2O:&#x00A0; High Ion-Exchange
 Capacity, Size Discrimination, and Selectivity for Cs Ions
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3867
_journal_paper_doi               10.1021/cm071179g
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C30 H82.9 In5 N5 O1.45 S19 Sb6'
_chemical_formula_weight         2450.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.638(4)
_cell_length_b                   9.4889(19)
_cell_length_c                   26.369(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3984.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  STOE-IPDS
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29779
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.010
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          3.917
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+8.5310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                6447
_reflns_number_total             8185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071179gsi20070501_055653.cif
_cod_data_source_block           '[(CH3CH2CH2)2NH2]5_In5_Sb6_S19_(H2O)1.45'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3984.2(14)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4001393