Selective incarceration of caesium ions by Venus flytrap action of a flexible framework sulfide.
Ding, Nan; Kanatzidis, Mercouri G.; Nature chemistry 2 (2010) 187–191; doi:10.1038/nchem.519

data_1508013
_publ_section_title
;
 Selective incarceration of caesium ions by Venus flytrap action of a
 flexible framework sulfide.
;
_journal_issue                   3
_journal_name_full               'Nature chemistry'
_journal_page_first              187
_journal_page_last               191
_journal_paper_doi               10.1038/nchem.519
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C4 H16 Ga2 N2 O S7 Sb2'
_chemical_formula_weight         715.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.312(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1374(16)
_cell_length_b                   10.0229(17)
_cell_length_c                   11.704(2)
_cell_measurement_temperature    273(2)
_cell_volume                     1028.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  SMART
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8440
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.048
_refine_diff_density_max         6.525
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.388
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+4.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                4206
_reflns_number_total             4667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.519-s2.cif
_cod_data_source_block           '[(CH3)2NH2]2_Ga2_Sb2_S7_(H2O)'
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1028.8(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1508013