Cu~3~Sn - understanding the systematic absences.
Müller, Carola J; Lidin, Sven; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 879–887; doi:10.1107/S205252061401806X

data_2310775
_publ_section_title
;
 Cu~3~Sn - understanding the systematic absences.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DQ5008
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal Engineering
 and Materials
;
_journal_page_first              879
_journal_page_last               887
_journal_paper_doi               10.1107/S205252061401806X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Cu3.048 Sn0.952'
_chemical_formula_weight         306.7
_space_group_IT_number           51
_space_group_ssg_name            Xmcm(0\b0)000
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a (1/2*y,z+1/3,x-1/4)'
_symmetry_space_group_name_H-M   'P m m a (2*b+1/4,c,a-1/3)'
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(6)
_cell_formula_units_Z            2
_cell_length_a                   5.528(2)
_cell_length_b                   4.783(4)
_cell_length_c                   4.3391(18)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      5.33
_cell_modulation_dimension       1
_cell_volume                     114.73(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    37.664
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    8.8753
_exptl_crystal_description       'trigonal prismatic'
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.84
_refine_diff_density_min         -3.75
_refine_ls_extinction_coef       111(8)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.63
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_constraints    12
_refine_ls_number_parameters     24
_refine_ls_number_reflns         591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0447
_refine_ls_shift/su_mean         0.0092
_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          0.0834
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                276
_reflns_number_total             591
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dq5008sup1.cif
_cod_data_source_block           473K-modulated
_cod_database_code               2310775