Ag3SnCuP10: [Ag3Sn] Tetrahedra Embedded between Adamantane-Type [P10] Cages
Lange, Stefan; Sebastian, C. Peter; Zhang, Long; Eckert, Hellmut; Nilges, Tom; Inorganic Chemistry 45 (2006) 5878–5885; doi:10.1021/ic060380a

data_4332444
_publ_section_title
;
 Ag3SnCuP10:&#x00A0; [Ag3Sn] Tetrahedra Embedded between Adamantane-Type
 [P10] Cages
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5878
_journal_page_last               5885
_journal_paper_doi               10.1021/ic060380a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Cu4 P10 Sn1'
_chemical_formula_sum            'Cu4 P10 Sn'
_chemical_formula_weight         682.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.252(1)
_cell_length_b                   10.252(1)
_cell_length_c                   10.252(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     1077.52(18)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2456
_diffrn_reflns_theta_full        34.87
_diffrn_reflns_theta_max         34.87
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.482
_exptl_absorpt_correction_T_max  0.3611
_exptl_absorpt_correction_T_min  0.2638
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'optimised crystal shape'
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    4.206(1)
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.59
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details 'inversion twinning tested'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.80(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_number_parameters     19
_refine_ls_number_reflns         279
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.0078
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                266
_reflns_number_total             279
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic060380asup2.cif
_cod_data_source_block           Cu4SnP10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1077.6(1)
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_original_formula_sum        'Cu4 P10 Sn1'
_cod_database_code               4332444