Sn19.3Cu4.7As22I8: a New Clathrate-I Compound with Transition-Metal Atoms in the Cationic Framework
Kirill A. Kovnir; Alexei V. Sobolev; Igor A. Presniakov; Oleg I. Lebedev; Gustaaf Van Tendeloo; Walter Schnelle; Yuri Grin; Andrei V. Shevelkov; Inorganic Chemistry 44 (2005) 8786–8793; doi:10.1021/ic051160k

data_4310101
_publ_contact_author_address
;
        Inorganic Synthesis Laboratory
        Moscow State University
        Leninskie Gory 1/3
        119992 Moscow
        Russia
;
_publ_contact_author_email       shev@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-4788'
_publ_contact_author_name
;
        Andrei V. Shevelkov
;
_publ_contact_author_phone       '7 095 939-1200'
_publ_section_title
;
Sn19.3Cu4.7As22I8: a New Clathrate-I Compound with Transition-Metal Atoms
in the Cationic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8786
_journal_page_last               8793
_journal_paper_doi               10.1021/ic051160k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(Sn19.3Cu4.7As22), I8'
_chemical_formula_sum            'As22 Cu4.7 I8 Sn19.3'
_chemical_formula_weight         5236.25
_chemical_melting_point          ?
_chemical_name_common            'tin copper arsenide iodide'
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.1720(10)
_cell_length_b                   11.1720(10)
_cell_length_c                   11.1720(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.96
_cell_measurement_theta_min      14.94
_cell_volume                     1394.4(2)
_computing_cell_refinement       'CAD4 (Nonius)'
_computing_data_collection       'CAD4 (Nonius)'
_computing_data_reduction        'XCAD7 (P.McArdle, 1999)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4F'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1756
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    27.586
_exptl_absorpt_correction_T_max  0.4050
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00211(17)
_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   1.296
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+3.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                314
_reflns_number_total             329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051160ksi20050712_111006.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not measured' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
data name '_publ_contact_autor_name' replaced with
'_publ_contact_author_name' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_publ_contact_autor_address' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_atom_site_symetry_multiplicity' replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4310101