I~8~As~21~Ge~25~
Ayouz, Katia; Kars, Mohammed; Rebbah, Allaoua; Rebbah, Houria; Acta Crystallographica Section E 65 (2009) i15–; doi:10.1107/S1600536809004991

data_2220993
_publ_section_title
;
 I~8~As~21~Ge~25~
;
_journal_coeditor_code           BR2095
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_paper_doi               10.1107/S1600536809004991
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'I8 As21 Ge25'
_chemical_formula_structural     '[As21 Ge25] I8'
_chemical_formula_sum            'As20.897 Ge25.101 I8'
_chemical_formula_weight         4403
_chemical_name_common            'octaiodo henacosarsenate pentacosagermanide'
_chemical_name_systematic
;
octaiodine henacosarsenic pentacosagermanium
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.5963(6)
_cell_length_b                   10.5963(5)
_cell_length_c                   10.5963(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      38.00
_cell_measurement_theta_min      6.09
_cell_volume                     1189.77(13)
_computing_cell_refinement       'KappaCCD Software (Nonius, 1998)'
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'GRETEP (Laugier & Bochu, 2002)'
_computing_publication_material  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution
'coordinates taken from analogous clathrates-I (Reference?)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5499
_diffrn_reflns_theta_full        38.00
_diffrn_reflns_theta_max         38.00
_diffrn_reflns_theta_min         6.09
_exptl_absorpt_coefficient_mu    34.296
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Pet\<r\'i\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.1431(6)
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1917
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.48
_refine_diff_density_min         -3.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_number_parameters     15
_refine_ls_number_reflns         606
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                454
_reflns_number_total             606
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br2095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_database_code               2220993
_cod_database_fobs_code          2220993