#------------------------------------------------------------------------------
#$Date: 2017-09-27 12:49:54 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201366 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310775
loop_
_publ_author_name
'Müller, Carola J'
'Lidin, Sven'
_publ_section_title
;
 Cu₃Sn - 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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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       'ω 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
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4102
_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
;
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/(σ²(I)+0.0004I²)
_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>3σ(I)
_cod_data_source_file            dq5008sup1.cif
_cod_data_source_block           473K-modulated
_cod_database_code               2310775
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,z
3 x,y,-z
4 -x,y,-z
5 x+0.5,y,z
6 -x+0.5,y,z
7 x+0.5,y,-z
8 -x+0.5,y,-z
9 -x,-y+0.666666666666667,-z+0.5
10 x,-y+0.666666666666667,-z+0.5
11 -x,-y+0.666666666666667,z+0.5
12 x,-y+0.666666666666667,z+0.5
13 -x+0.5,-y+0.666666666666667,-z+0.5
14 x+0.5,-y+0.666666666666667,-z+0.5
15 -x+0.5,-y+0.666666666666667,z+0.5
16 x+0.5,-y+0.666666666666667,z+0.5
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2,x3,x4
3 x1,x2,-x3,x4
4 -x1,-x2+2/3,-x3+1/2,-x4
5 -x1,x2,-x3,x4
6 x1,-x2+2/3,-x3+1/2,-x4
7 -x1,-x2+2/3,x3+1/2,-x4
8 x1,-x2+2/3,x3+1/2,-x4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+1/2,x2,x3,x4+1/2
11 x1+1/2,x2,-x3,x4+1/2
12 -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2
13 -x1+1/2,x2,-x3,x4+1/2
14 x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2
15 -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2
16 x1+1/2,-x2+2/3,x3+1/2,-x4+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Sn1 Sn 0 0.65651(15) 0 Uani 0.0097(2) 4 0.476(3) d
Cu1 Cu 0 0.65651(15) 0 Uani 0.0097(2) 4 0.524(3) d
Cu2 Cu -0.25 0.49256(19) 0.5 Uani 0.0127(3) 4 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 Sn 0.0093(4) 0.0104(4) 0.0093(4) 0 0 0
Cu1 Cu 0.0093(4) 0.0104(4) 0.0093(4) 0 0 0
Cu2 Cu 0.0150(6) 0.0120(5) 0.0110(6) 0 0 0
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Sn1 x 1 0 0
Sn1 y 1 -0.00502(19) -0.01858(19)
Sn1 z 1 0 0
Sn1 x 2 0 0
Sn1 y 2 0.0027(4) -0.0017(4)
Sn1 z 2 0 0
Sn1 x 3 0 0
Sn1 y 3 -0.0015(2) -0.0037(2)
Sn1 z 3 0 0
Cu1 x 1 0 0
Cu1 y 1 -0.00502(19) -0.01858(19)
Cu1 z 1 0 0
Cu1 x 2 0 0
Cu1 y 2 0.0027(4) -0.0017(4)
Cu1 z 2 0 0
Cu1 x 3 0 0
Cu1 y 3 -0.0015(2) -0.0037(2)
Cu1 z 3 0 0
Cu2 x 1 0.0033(2) 0.00299(19)
Cu2 y 1 0 0
Cu2 z 1 0 0
Cu2 x 2 0 0
Cu2 y 2 -0.0002(5) -0.0013(6)
Cu2 z 2 0 0
Cu2 x 3 0.0032(2) 0.0013(2)
Cu2 y 3 0 0
Cu2 z 3 0 0
loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_fourier_wave_vector_q1_coeff
1 1
2 2
3 3
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Sn1 -0.2686(7) 0.476(3)
Cu1 0.2314(7) 0.524(3)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.094900 0.000000
