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_1508014
_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            'Cs2 Ga2 S7 Sb2'
_chemical_formula_weight         873.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 114.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.591(3)
_cell_length_b                   9.1815(18)
_cell_length_c                   12.575(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1641.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8942
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    11.729
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow/orange
_exptl_crystal_density_diffrn    3.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_refine_diff_density_max         8.774
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.670
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.0040(5)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          3.114
_refine_ls_shift/su_mean         0.103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1713P)^2^+65.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2956
_reflns_number_gt                3454
_reflns_number_total             4841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.519-s3.cif
_cod_data_source_block           Cs2_Ga2_Sb2_S7
_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        1641.1(6)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1508014