#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000243
loop_
_publ_author_name
'Choe, Wonyoung'
'Miller, Gordon J.'
'Meyers, John'
'Chumbley, Scott'
'Pecharsky, A. O.'
_publ_section_title
;
"Nanoscale Zippers" in the Crystalline Solid: Structural
Variations in the Magnetocaloric Material Gd5(Si1.5Ge2.5)
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020928l
_journal_year                    2003
_chemical_formula_moiety         'Gd5 Si1.5 Ge2.5'
_chemical_formula_sum            'Gd5 Ge2.5 Si1.5'
_chemical_formula_weight         1009.86
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.517(3)
_cell_length_b                   14.800(5)
_cell_length_c                   7.790(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     866.6(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2011
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    44.715
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.01 (Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       0.00023(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          1.481
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                546
_reflns_number_total             645
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'Gd5 Si1.5 Ge2.5'
_cod_database_code               4000243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.02221(12) 0.40335(6) 0.18236(10) 0.0072(4) Uani 1 1 d . . .
Gd2 Gd 0.67909(11) 0.37729(6) 0.82311(10) 0.0065(4) Uani 1 1 d . . .
Gd3 Gd 0.14941(16) 0.7500 0.50944(14) 0.0058(4) Uani 1 2 d S . .
T1G Ge 0.8462(3) 0.45972(16) 0.5296(3) 0.0075(9) Uani 0.690(8) 1 d P . .
T1S Si 0.8462(3) 0.45972(16) 0.5296(3) 0.0075(9) Uani 0.31 1 d P . .
T2G Ge 0.0237(5) 0.7500 0.1024(4) 0.0061(14) Uani 0.526(10) 2 d SP . .
T2S Si 0.0237(5) 0.7500 0.1024(4) 0.0061(14) Uani 0.47 2 d SP . .
T3G Ge 0.2689(5) 0.7500 0.8707(4) 0.0058(13) Uani 0.523(10) 2 d SP . .
T3S Si 0.2689(5) 0.7500 0.8707(4) 0.0058(13) Uani 0.48 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0078(6) 0.0119(6) 0.0018(5) -0.0003(3) 0.0012(3) -0.0010(4)
Gd2 0.0071(6) 0.0107(6) 0.0018(5) -0.0002(3) 0.0003(3) 0.0000(4)
Gd3 0.0064(7) 0.0097(8) 0.0014(7) 0.000 0.0000(5) 0.000
T1G 0.0104(14) 0.0115(16) 0.0006(13) 0.0014(9) 0.0004(9) -0.0017(10)
T1S 0.0104(14) 0.0115(16) 0.0006(13) 0.0014(9) 0.0004(9) -0.0017(10)
T2G 0.007(2) 0.010(2) 0.001(2) 0.000 -0.0001(14) 0.000
T2S 0.007(2) 0.010(2) 0.001(2) 0.000 -0.0001(14) 0.000
T3G 0.007(2) 0.010(2) 0.000(2) 0.000 -0.0009(15) 0.000
T3S 0.007(2) 0.010(2) 0.000(2) 0.000 -0.0009(15) 0.000
