#------------------------------------------------------------------------------
#$Date: 2017-09-19 06:48:38 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044261.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_7044261
loop_
_publ_author_name
'Freccero, Riccardo'
'SOLOKHA, PAVLO'
'Proserpio, Davide M.'
'Saccone, Adriana'
'De Negri, Serena'
_publ_section_title
;
 A new glance on the R2MGe6 (R = rare earth metal, M=another metal)
 compounds. An experimental and theoretical study of R2PdGe6 germanides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02686B
_journal_year                    2017
_chemical_formula_moiety         'Ge6 La2 Pd'
_chemical_formula_sum            'Ge6 La2 Pd'
_chemical_formula_weight         819.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.4770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2163(8)
_cell_length_b                   8.4161(9)
_cell_length_c                   11.2943(12)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      3.49
_cell_volume                     767.97(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0093
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1083
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.56
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.434
_refine_diff_density_max         2.334
_refine_diff_density_min         -2.613
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0379P)²+16.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1030
_reflns_number_total             1083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02686b3.cif
_cod_data_source_block           shelx
_cod_database_code               7044261
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
La1 La 0.08402(14) 0.24980(6) 0.33354(3) 0.00451(13) Uani 1 1 d . . .
Pd1 Pd 0.19854(18) 0.0000 0.79356(6) 0.00644(17) Uani 1 2 d S T P
Ge1 Ge 0.4970(2) 0.0000 0.10927(12) 0.0090(4) Uani 1 2 d S T P
Ge2 Ge 0.3585(3) 0.0000 0.42815(11) 0.0071(2) Uani 1 2 d S T P
Ge3 Ge 0.0577(2) 0.0000 0.10974(13) 0.0092(4) Uani 1 2 d S T P
Ge4 Ge 0.2773(3) 0.22206(8) 0.10943(6) 0.00829(19) Uani 1 1 d . . .
Ge5 Ge 0.1438(3) 0.0000 0.56219(10) 0.0058(2) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ge2 La1 Ge2 140.67(4) 3_455 .
Ge2 La1 Ge5 81.13(4) 3_455 7_556
Ge2 La1 Ge5 84.40(5) . 7_556
Ge2 La1 Ge5 83.87(5) 3_455 5_556
Ge2 La1 Ge5 82.26(4) . 5_556
Ge5 La1 Ge5 137.00(4) 7_556 5_556
Ge2 La1 Ge4 136.40(3) 3_455 .
Ge2 La1 Ge4 78.02(4) . .
Ge5 La1 Ge4 85.65(5) 7_556 .
Ge5 La1 Ge4 130.42(3) 5_556 .
Ge2 La1 Ge4 78.01(4) 3_455 8_455
Ge2 La1 Ge4 136.60(3) . 8_455
Ge5 La1 Ge4 130.07(3) 7_556 8_455
Ge5 La1 Ge4 84.90(5) 5_556 8_455
Ge4 La1 Ge4 79.428(18) . 8_455
Ge2 La1 Pd1 97.01(4) 3_455 7_556
Ge2 La1 Pd1 99.55(5) . 7_556
Ge5 La1 Pd1 47.31(3) 7_556 7_556
Ge5 La1 Pd1 175.65(3) 5_556 7_556
Ge4 La1 Pd1 46.75(2) . 7_556
Ge4 La1 Pd1 91.11(3) 8_455 7_556
Ge2 La1 Ge3 137.75(5) 3_455 .
Ge2 La1 Ge3 76.91(4) . .
Ge5 La1 Ge3 131.63(5) 7_556 .
Ge5 La1 Ge3 84.29(3) 5_556 .
Ge4 La1 Ge3 47.14(3) . .
Ge4 La1 Ge3 60.63(3) 8_455 .
Pd1 La1 Ge3 92.26(3) 7_556 .
Ge2 La1 Pd1 99.56(5) 3_455 5_556
Ge2 La1 Pd1 97.37(4) . 5_556
Ge5 La1 Pd1 175.98(3) 7_556 5_556
Ge5 La1 Pd1 46.98(3) 5_556 5_556
Ge4 La1 Pd1 91.18(3) . 5_556
Ge4 La1 Pd1 46.65(2) 8_455 5_556
Pd1 La1 Pd1 128.71(3) 7_556 5_556
Ge3 La1 Pd1 45.83(4) . 5_556
Ge2 La1 Ge1 76.76(3) 3_455 3_455
Ge2 La1 Ge1 137.73(5) . 3_455
Ge5 La1 Ge1 84.22(3) 7_556 3_455
Ge5 La1 Ge1 130.68(5) 5_556 3_455
Ge4 La1 Ge1 60.62(3) . 3_455
Ge4 La1 Ge1 47.04(3) 8_455 3_455
Pd1 La1 Ge1 45.82(4) 7_556 3_455
Ge3 La1 Ge1 80.829(19) . 3_455
Pd1 La1 Ge1 92.08(3) 5_556 3_455
Ge2 La1 Ge5 100.10(4) 3_455 .
Ge2 La1 Ge5 46.21(7) . .
Ge5 La1 Ge5 98.01(3) 7_556 .
Ge5 La1 Ge5 45.74(8) 5_556 .
Ge4 La1 Ge5 122.89(6) . .
Ge4 La1 Ge5 129.98(6) 8_455 .
Pd1 La1 Ge5 137.87(6) 7_556 .
Ge3 La1 Ge5 100.10(3) . .
Pd1 La1 Ge5 85.78(4) 5_556 .
Ge1 La1 Ge5 175.87(7) 3_455 .
Ge2 La1 Ge2 46.59(8) 3_455 7_556
Ge2 La1 Ge2 99.15(3) . 7_556
Ge5 La1 Ge2 45.36(7) 7_556 7_556
Ge5 La1 Ge2 97.09(4) 5_556 7_556
Ge4 La1 Ge2 130.60(6) . 7_556
Ge4 La1 Ge2 123.54(5) 8_455 7_556
Pd1 La1 Ge2 86.55(4) 7_556 7_556
Ge3 La1 Ge2 175.65(7) . 7_556
Pd1 La1 Ge2 137.40(6) 5_556 7_556
Ge1 La1 Ge2 101.23(3) 3_455 7_556
Ge5 La1 Ge2 78.130(17) . 7_556
Ge3 Pd1 Ge1 129.89(4) 5_556 5_656
Ge3 Pd1 Ge5 115.55(9) 5_556 .
Ge1 Pd1 Ge5 114.56(9) 5_656 .
Ge3 Pd1 Ge4 79.80(5) 5_556 7_556
Ge1 Pd1 Ge4 79.79(5) 5_656 7_556
Ge5 Pd1 Ge4 114.73(2) . 7_556
Ge3 Pd1 Ge4 79.80(5) 5_556 4_546
Ge1 Pd1 Ge4 79.79(5) 5_656 4_546
Ge5 Pd1 Ge4 114.73(2) . 4_546
Ge4 Pd1 Ge4 130.54(4) 7_556 4_546
Ge3 Pd1 La1 138.81(3) 5_556 7_556
Ge1 Pd1 La1 67.35(4) 5_656 7_556
Ge5 Pd1 La1 63.94(5) . 7_556
Ge4 Pd1 La1 66.08(4) 7_556 7_556
Ge4 Pd1 La1 140.21(7) 4_546 7_556
Ge3 Pd1 La1 138.81(3) 5_556 4_546
Ge1 Pd1 La1 67.35(4) 5_656 4_546
Ge5 Pd1 La1 63.94(5) . 4_546
Ge4 Pd1 La1 140.21(7) 7_556 4_546
Ge4 Pd1 La1 66.08(4) 4_546 4_546
La1 Pd1 La1 80.51(4) 7_556 4_546
Ge3 Pd1 La1 67.08(4) 5_556 5_556
Ge1 Pd1 La1 139.03(3) 5_656 5_556
Ge5 Pd1 La1 64.78(5) . 5_556
Ge4 Pd1 La1 139.96(7) 7_556 5_556
Ge4 Pd1 La1 66.16(4) 4_546 5_556
La1 Pd1 La1 128.71(3) 7_556 5_556
La1 Pd1 La1 78.064(12) 4_546 5_556
Ge3 Pd1 La1 67.08(4) 5_556 2_556
Ge1 Pd1 La1 139.03(3) 5_656 2_556
Ge5 Pd1 La1 64.78(5) . 2_556
Ge4 Pd1 La1 66.16(4) 7_556 2_556
Ge4 Pd1 La1 139.96(7) 4_546 2_556
La1 Pd1 La1 78.064(12) 7_556 2_556
La1 Pd1 La1 128.71(3) 4_546 2_556
La1 Pd1 La1 80.18(4) 5_556 2_556
Ge1 Ge1 Pd1 103.53(10) 5_655 5_656
Ge1 Ge1 Ge4 98.06(7) 5_655 6
Pd1 Ge1 Ge4 128.96(5) 5_656 6
Ge1 Ge1 Ge4 98.06(7) 5_655 .
Pd1 Ge1 Ge4 128.96(5) 5_656 .
Ge4 Ge1 Ge4 91.98(9) 6 .
Ge1 Ge1 La1 136.91(4) 5_655 8
Pd1 Ge1 La1 66.83(4) 5_656 8
Ge4 Ge1 La1 121.09(6) 6 8
Ge4 Ge1 La1 65.83(4) . 8
Ge1 Ge1 La1 136.91(4) 5_655 3_545
Pd1 Ge1 La1 66.83(4) 5_656 3_545
Ge4 Ge1 La1 65.83(4) 6 3_545
Ge4 Ge1 La1 121.09(6) . 3_545
La1 Ge1 La1 80.13(4) 8 3_545
Ge5 Ge2 Ge2 105.70(7) . 5_656
Ge5 Ge2 La1 136.78(2) . 8
Ge2 Ge2 La1 72.07(8) 5_656 8
Ge5 Ge2 La1 136.78(2) . 3_545
Ge2 Ge2 La1 72.07(8) 5_656 3_545
La1 Ge2 La1 84.92(6) 8 3_545
Ge5 Ge2 La1 70.47(8) . 6
Ge2 Ge2 La1 136.56(2) 5_656 6
La1 Ge2 La1 140.67(4) 8 6
La1 Ge2 La1 82.269(15) 3_545 6
Ge5 Ge2 La1 70.47(8) . .
Ge2 Ge2 La1 136.56(2) 5_656 .
La1 Ge2 La1 82.269(15) 8 .
La1 Ge2 La1 140.67(4) 3_545 .
La1 Ge2 La1 84.53(6) 6 .
Ge5 Ge2 La1 62.26(3) . 7_556
Ge2 Ge2 La1 61.34(4) 5_656 7_556
La1 Ge2 La1 81.18(4) 8 7_556
La1 Ge2 La1 133.41(8) 3_545 7_556
La1 Ge2 La1 132.72(8) 6 7_556
La1 Ge2 La1 80.85(3) . 7_556
Ge5 Ge2 La1 62.26(3) . 4_546
Ge2 Ge2 La1 61.34(4) 5_656 4_546
La1 Ge2 La1 133.41(8) 8 4_546
La1 Ge2 La1 81.18(4) 3_545 4_546
La1 Ge2 La1 80.85(3) 6 4_546
La1 Ge2 La1 132.72(8) . 4_546
La1 Ge2 La1 77.01(3) 7_556 4_546
Ge3 Ge3 Pd1 103.44(11) 5 5_556
Ge3 Ge3 Ge4 97.92(7) 5 6
Pd1 Ge3 Ge4 129.07(5) 5_556 6
Ge3 Ge3 Ge4 97.92(7) 5 .
Pd1 Ge3 Ge4 129.07(5) 5_556 .
Ge4 Ge3 Ge4 92.00(9) 6 .
Ge3 Ge3 La1 136.97(4) 5 6
Pd1 Ge3 La1 67.09(4) 5_556 6
Ge4 Ge3 La1 65.77(4) 6 6
Ge4 Ge3 La1 121.07(6) . 6
Ge3 Ge3 La1 136.97(4) 5 .
Pd1 Ge3 La1 67.09(4) 5_556 .
Ge4 Ge3 La1 121.07(6) 6 .
Ge4 Ge3 La1 65.77(4) . .
La1 Ge3 La1 80.18(4) 6 .
Ge4 Ge4 Pd1 103.78(4) 7 7_556
Ge4 Ge4 Ge3 97.94(9) 7 .
Pd1 Ge4 Ge3 130.73(8) 7_556 .
Ge4 Ge4 Ge1 97.81(9) 7 .
Pd1 Ge4 Ge1 130.83(8) 7_556 .
Ge3 Ge4 Ge1 88.01(3) . .
Ge4 Ge4 La1 137.94(13) 7 .
Pd1 Ge4 La1 67.17(4) 7_556 .
Ge3 Ge4 La1 67.08(5) . .
Ge1 Ge4 La1 119.53(4) . .
Ge4 Ge4 La1 137.77(13) 7 8
Pd1 Ge4 La1 67.19(4) 7_556 8
Ge3 Ge4 La1 119.55(4) . 8
Ge1 Ge4 La1 67.13(5) . 8
La1 Ge4 La1 78.812(18) . 8
Ge5 Ge5 Ge2 110.62(7) 5_556 .
Ge5 Ge5 Pd1 122.69(14) 5_556 .
Ge2 Ge5 Pd1 126.69(13) . .
Ge5 Ge5 La1 137.79(3) 5_556 7_556
Ge2 Ge5 La1 72.38(8) . 7_556
Pd1 Ge5 La1 68.76(4) . 7_556
Ge5 Ge5 La1 137.79(3) 5_556 4_546
Ge2 Ge5 La1 72.38(8) . 4_546
Pd1 Ge5 La1 68.76(4) . 4_546
La1 Ge5 La1 84.20(6) 7_556 4_546
Ge5 Ge5 La1 69.58(8) 5_556 5_556
Ge2 Ge5 La1 138.12(2) . 5_556
Pd1 Ge5 La1 68.25(5) . 5_556
La1 Ge5 La1 137.00(4) 7_556 5_556
La1 Ge5 La1 81.074(15) 4_546 5_556
Ge5 Ge5 La1 69.58(8) 5_556 2_556
Ge2 Ge5 La1 138.12(2) . 2_556
Pd1 Ge5 La1 68.25(5) . 2_556
La1 Ge5 La1 81.074(15) 7_556 2_556
La1 Ge5 La1 137.00(4) 4_546 2_556
La1 Ge5 La1 82.78(6) 5_556 2_556
Ge5 Ge5 La1 64.68(4) 5_556 .
Ge2 Ge5 La1 63.33(3) . .
Pd1 Ge5 La1 140.368(15) . .
La1 Ge5 La1 81.99(3) 7_556 .
La1 Ge5 La1 135.70(8) 4_546 .
La1 Ge5 La1 134.26(8) 5_556 .
La1 Ge5 La1 81.64(4) 2_556 .
Ge5 Ge5 La1 64.68(4) 5_556 6
Ge2 Ge5 La1 63.33(3) . 6
Pd1 Ge5 La1 140.368(16) . 6
La1 Ge5 La1 135.70(8) 7_556 6
La1 Ge5 La1 81.99(3) 4_546 6
La1 Ge5 La1 81.64(4) 5_556 6
La1 Ge5 La1 134.26(8) 2_556 6
La1 Ge5 La1 79.24(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Ge2 3.1191(19) 3_455
La1 Ge2 3.1259(19) .
La1 Ge5 3.1408(18) 7_556
La1 Ge5 3.1798(19) 5_556
La1 Ge4 3.2321(18) .
La1 Ge4 3.2393(17) 8_455
La1 Pd1 3.2587(12) 7_556
La1 Ge3 3.2646(11) .
La1 Pd1 3.2648(12) 5_556
La1 Ge1 3.2715(12) 3_455
La1 Ge5 3.2968(10) .
La1 Ge2 3.3822(10) 7_556
Pd1 Ge3 2.542(2) 5_556
Pd1 Ge1 2.542(2) 5_656
Pd1 Ge5 2.5697(13) .
Pd1 Ge4 2.5754(8) 7_556
Pd1 Ge4 2.5754(8) 4_546
Pd1 La1 3.2587(12) 7_556
Pd1 La1 3.2587(12) 4_546
Pd1 La1 3.2647(12) 5_556
Pd1 La1 3.2647(12) 2_556
Ge1 Ge1 2.478(3) 5_655
Ge1 Pd1 2.542(2) 5_656
Ge1 Ge4 2.598(2) 6
Ge1 Ge4 2.599(2) .
Ge1 La1 3.2715(12) 8
Ge1 La1 3.2715(12) 3_545
Ge2 Ge5 2.525(4) .
Ge2 Ge2 2.582(5) 5_656
Ge2 La1 3.1191(19) 8
Ge2 La1 3.1191(19) 3_545
Ge2 La1 3.1259(19) 6
Ge2 La1 3.3822(10) 7_556
Ge2 La1 3.3822(10) 4_546
Ge3 Ge3 2.488(3) 5
Ge3 Pd1 2.542(2) 5_556
Ge3 Ge4 2.598(2) 6
Ge3 Ge4 2.598(2) .
Ge3 La1 3.2645(11) 6
Ge4 Ge4 2.4757(13) 7
Ge4 Pd1 2.5753(8) 7_556
Ge4 La1 3.2393(17) 8
Ge5 Ge5 2.520(5) 5_556
Ge5 La1 3.1408(18) 7_556
Ge5 La1 3.1408(18) 4_546
Ge5 La1 3.1798(19) 5_556
Ge5 La1 3.1798(19) 2_556
Ge5 La1 3.2968(10) 6
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.586(5) 1 0 0 0 1 0 0 0 1
2 0.414(5) 1 0 -0.5 0 -1 0 0 0 -1
