Metastable Cd4Sb3: A Complex Structured Intermetallic Compound with Semiconductor Properties
Andreas Tengå; Sven Lidin; Jean-Philippe Belieres; N. Newman; Yang Wu; Ulrich Häussermann; Journal of the American Chemical Society 130 (2008) 15564–15572; doi:10.1021/ja805454p

data_4108676
_publ_section_title
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 Metastable Cd4Sb3: A Complex Structured Intermetallic Compound with
 Semiconductor Properties
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15564
_journal_page_last               15572
_journal_paper_doi               10.1021/ja805454p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Cd13 Sb10'
_chemical_name_common            alpha-Cd4Sb3
_chemical_name_systematic        ' ?'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.872(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.4478(4)
_cell_length_b                   26.0793(7)
_cell_length_c                   26.0691(10)
_cell_volume                     7643.2(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51282
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    22.825
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.1261
_exptl_crystal_F_000             13608
_refine_diff_density_max         11.81
_refine_diff_density_min         -7.17
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.82
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_number_parameters     419
_refine_ls_number_reflns         28443
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.0497
_refine_ls_shift/su_mean         0.0079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                7624
_reflns_number_total             28443
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja805454p_si_001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '100 K' was changed to '100' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_formula_sum        Cd13Sb10
_cod_database_code               4108676