#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327894.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_4327894
loop_
_publ_author_name
'Svilen Bobev'
'Tae-Soo You'
'Nian-Tzu Suen'
'Shanta Saha'
'Richard Greene'
'Johnpierre Paglione'
_publ_section_title
;
 Synthesis, Structure, Chemical Bonding, and Magnetism of the Series
 ReLiGe2 (RE= La-Nd, Sm, Eu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              620
_journal_page_last               628
_journal_paper_doi               10.1021/ic2021484
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Pr Li Ge2'
_chemical_formula_sum            'Ge2 Li Pr'
_chemical_formula_weight         293.03
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7846(6)
_cell_length_b                   3.9509(3)
_cell_length_c                   10.6870(8)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.24
_cell_volume                     328.69(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3456
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    32.447
_exptl_absorpt_correction_T_max  0.4427
_exptl_absorpt_correction_T_min  0.3050
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.922
_exptl_crystal_description       irregular
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                344
_reflns_number_total             369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021484_si_002_3.cif
_cod_data_source_block           III
_cod_database_code               4327894
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
Ge2 Ge 0.22314(9) 0.2500 0.06813(7) 0.0088(2) Uani 1 2 d S
Ge1 Ge 0.15577(9) 0.2500 0.68325(7) 0.0082(2) Uani 1 2 d S
Pr1 Pr 0.14056(5) 0.2500 0.36536(3) 0.00754(17) Uani 1 2 d S
Li1 Li 0.4916(16) 0.2500 0.6091(11) 0.012(2) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
Ge1 Ge2 Ge1 103.76(4) 2_564 2_554
Ge1 Ge2 Li1 127.86(3) 2_564 6_556
Ge1 Ge2 Li1 127.86(3) 2_554 6_556
Ge1 Ge2 Li1 138.5(2) 2_564 2_554
Ge1 Ge2 Li1 64.2(2) 2_554 2_554
Li1 Ge2 Li1 71.5(3) 6_556 2_554
Ge1 Ge2 Li1 64.2(2) 2_564 2_564
Ge1 Ge2 Li1 138.5(2) 2_554 2_564
Li1 Ge2 Li1 71.5(3) 6_556 2_564
Li1 Ge2 Li1 97.6(4) 2_554 2_564
Ge1 Ge2 Pr1 135.33(3) 2_564 2_554
Ge1 Ge2 Pr1 73.40(2) 2_554 2_554
Li1 Ge2 Pr1 74.4(2) 6_556 2_554
Li1 Ge2 Pr1 81.7(2) 2_554 2_554
Li1 Ge2 Pr1 144.1(3) 2_564 2_554
Ge1 Ge2 Pr1 73.40(2) 2_564 2_564
Ge1 Ge2 Pr1 135.33(3) 2_554 2_564
Li1 Ge2 Pr1 74.4(2) 6_556 2_564
Li1 Ge2 Pr1 144.1(3) 2_554 2_564
Li1 Ge2 Pr1 81.7(2) 2_564 2_564
Pr1 Ge2 Pr1 78.618(19) 2_554 2_564
Ge1 Ge2 Pr1 66.06(2) 2_564 .
Ge1 Ge2 Pr1 66.06(2) 2_554 .
Li1 Ge2 Pr1 125.0(3) 6_556 .
Li1 Ge2 Pr1 73.1(3) 2_554 .
Li1 Ge2 Pr1 73.1(3) 2_564 .
Pr1 Ge2 Pr1 138.468(13) 2_554 .
Pr1 Ge2 Pr1 138.468(13) 2_564 .
Ge1 Ge2 Pr1 61.87(2) 2_564 6_656
Ge1 Ge2 Pr1 61.87(2) 2_554 6_656
Li1 Ge2 Pr1 145.9(3) 6_556 6_656
Li1 Ge2 Pr1 125.9(2) 2_554 6_656
Li1 Ge2 Pr1 125.9(2) 2_564 6_656
Pr1 Ge2 Pr1 79.403(17) 2_554 6_656
Pr1 Ge2 Pr1 79.403(17) 2_564 6_656
Pr1 Ge2 Pr1 89.10(2) . 6_656
Ge2 Ge1 Ge2 103.76(4) 2 2_565
Ge2 Ge1 Li1 127.73(4) 2 6_557
Ge2 Ge1 Li1 127.73(4) 2_565 6_557
Ge2 Ge1 Li1 59.91(11) 2 .
Ge2 Ge1 Li1 59.91(11) 2_565 .
Li1 Ge1 Li1 136.8(3) 6_557 .
Ge2 Ge1 Pr1 72.185(19) 2 5_556
Ge2 Ge1 Pr1 134.66(3) 2_565 5_556
Li1 Ge1 Pr1 76.8(2) 6_557 5_556
Li1 Ge1 Pr1 131.88(13) . 5_556
Ge2 Ge1 Pr1 134.66(3) 2 5_566
Ge2 Ge1 Pr1 72.185(19) 2_565 5_566
Li1 Ge1 Pr1 76.8(2) 6_557 5_566
Li1 Ge1 Pr1 131.88(13) . 5_566
Pr1 Ge1 Pr1 79.75(2) 5_556 5_566
Ge2 Ge1 Pr1 126.78(3) 2 2_565
Ge2 Ge1 Pr1 68.02(2) 2_565 2_565
Li1 Ge1 Pr1 73.7(2) 6_557 2_565
Li1 Ge1 Pr1 72.64(19) . 2_565
Pr1 Ge1 Pr1 150.55(3) 5_556 2_565
Pr1 Ge1 Pr1 94.465(10) 5_566 2_565
Ge2 Ge1 Pr1 68.02(2) 2 2
Ge2 Ge1 Pr1 126.78(3) 2_565 2
Li1 Ge1 Pr1 73.7(2) 6_557 2
Li1 Ge1 Pr1 72.64(19) . 2
Pr1 Ge1 Pr1 94.465(10) 5_556 2
Pr1 Ge1 Pr1 150.55(3) 5_566 2
Pr1 Ge1 Pr1 76.402(19) 2_565 2
Ge2 Ge1 Pr1 61.53(2) 2 .
Ge2 Ge1 Pr1 61.53(2) 2_565 .
Li1 Ge1 Pr1 148.1(3) 6_557 .
Li1 Ge1 Pr1 75.1(3) . .
Pr1 Ge1 Pr1 78.780(18) 5_556 .
Pr1 Ge1 Pr1 78.780(18) 5_566 .
Pr1 Ge1 Pr1 128.769(17) 2_565 .
Pr1 Ge1 Pr1 128.769(17) 2 .
Ge1 Pr1 Ge1 79.75(2) 5_556 5_566
Ge1 Pr1 Ge2 141.09(2) 5_556 2_565
Ge1 Pr1 Ge2 88.038(16) 5_566 2_565
Ge1 Pr1 Ge2 88.038(16) 5_556 2
Ge1 Pr1 Ge2 141.09(2) 5_566 2
Ge2 Pr1 Ge2 78.618(19) 2_565 2
Ge1 Pr1 Ge1 82.668(10) 5_556 2_554
Ge1 Pr1 Ge1 131.709(15) 5_566 2_554
Ge2 Pr1 Ge1 130.26(2) 2_565 2_554
Ge2 Pr1 Ge1 82.110(18) 2 2_554
Ge1 Pr1 Ge1 131.709(15) 5_556 2_564
Ge1 Pr1 Ge1 82.668(10) 5_566 2_564
Ge2 Pr1 Ge1 82.110(18) 2_565 2_564
Ge2 Pr1 Ge1 130.26(2) 2 2_564
Ge1 Pr1 Ge1 76.402(19) 2_554 2_564
Ge1 Pr1 Ge2 89.04(2) 5_556 .
Ge1 Pr1 Ge2 89.04(2) 5_566 .
Ge2 Pr1 Ge2 127.852(12) 2_565 .
Ge2 Pr1 Ge2 127.852(12) 2 .
Ge1 Pr1 Ge2 45.925(14) 2_554 .
Ge1 Pr1 Ge2 45.925(14) 2_564 .
Ge1 Pr1 Ge2 45.945(13) 5_556 6_556
Ge1 Pr1 Ge2 45.945(13) 5_566 6_556
Ge2 Pr1 Ge2 100.597(17) 2_565 6_556
Ge2 Pr1 Ge2 100.597(17) 2 6_556
Ge1 Pr1 Ge2 127.957(16) 2_554 6_556
Ge1 Pr1 Ge2 127.957(16) 2_564 6_556
Ge2 Pr1 Ge2 113.78(2) . 6_556
Ge1 Pr1 Ge1 101.220(18) 5_556 .
Ge1 Pr1 Ge1 101.220(18) 5_566 .
Ge2 Pr1 Ge1 45.063(13) 2_565 .
Ge2 Pr1 Ge1 45.063(13) 2 .
Ge1 Pr1 Ge1 126.272(14) 2_554 .
Ge1 Pr1 Ge1 126.272(13) 2_564 .
Ge2 Pr1 Ge1 166.57(2) . .
Ge2 Pr1 Ge1 79.656(19) 6_556 .
Ge1 Pr1 Li1 172.10(16) 5_556 5_666
Ge1 Pr1 Li1 105.34(12) 5_566 5_666
Ge2 Pr1 Li1 46.20(19) 2_565 5_666
Ge2 Pr1 Li1 91.44(16) 2 5_666
Ge1 Pr1 Li1 89.45(16) 2_554 5_666
Ge1 Pr1 Li1 44.78(19) 2_564 5_666
Ge2 Pr1 Li1 85.1(2) . 5_666
Ge2 Pr1 Li1 141.72(14) 6_556 5_666
Ge1 Pr1 Li1 83.9(2) . 5_666
Ge1 Pr1 Li1 105.34(12) 5_556 5_656
Ge1 Pr1 Li1 172.10(16) 5_566 5_656
Ge2 Pr1 Li1 91.44(16) 2_565 5_656
Ge2 Pr1 Li1 46.20(19) 2 5_656
Ge1 Pr1 Li1 44.78(19) 2_554 5_656
Ge1 Pr1 Li1 89.45(16) 2_564 5_656
Ge2 Pr1 Li1 85.1(2) . 5_656
Ge2 Pr1 Li1 141.72(14) 6_556 5_656
Ge1 Pr1 Li1 83.9(2) . 5_656
Li1 Pr1 Li1 69.0(2) 5_666 5_656
Ge1 Pr1 Li1 44.94(19) 5_556 2_554
Ge1 Pr1 Li1 90.56(15) 5_566 2_554
Ge2 Pr1 Li1 173.13(15) 2_565 2_554
Ge2 Pr1 Li1 106.48(11) 2 2_554
Ge1 Pr1 Li1 47.62(19) 2_554 2_554
Ge1 Pr1 Li1 91.04(16) 2_564 2_554
Ge2 Pr1 Li1 45.37(16) . 2_554
Ge2 Pr1 Li1 83.2(2) 6_556 2_554
Ge1 Pr1 Li1 141.76(14) . 2_554
Li1 Pr1 Li1 128.1(2) 5_666 2_554
Li1 Pr1 Li1 89.0(2) 5_656 2_554
Ge1 Li1 Ge2 106.5(4) 6_657 6_656
Ge1 Li1 Ge2 117.6(3) 6_657 2
Ge2 Li1 Ge2 108.5(3) 6_656 2
Ge1 Li1 Ge2 117.6(3) 6_657 2_565
Ge2 Li1 Ge2 108.5(3) 6_656 2_565
Ge2 Li1 Ge2 97.6(4) 2 2_565
Ge1 Li1 Ge1 103.1(4) 6_657 .
Ge2 Li1 Ge1 150.4(5) 6_656 .
Ge2 Li1 Ge1 55.9(2) 2 .
Ge2 Li1 Ge1 55.9(2) 2_565 .
Ge1 Li1 Li1 129.7(5) 6_657 5_656
Ge2 Li1 Li1 54.4(4) 6_656 5_656
Ge2 Li1 Li1 54.1(2) 2 5_656
Ge2 Li1 Li1 112.7(6) 2_565 5_656
Ge1 Li1 Li1 105.2(5) . 5_656
Ge1 Li1 Li1 129.7(5) 6_657 5_666
Ge2 Li1 Li1 54.4(4) 6_656 5_666
Ge2 Li1 Li1 112.7(6) 2 5_666
Ge2 Li1 Li1 54.1(2) 2_565 5_666
Ge1 Li1 Li1 105.2(5) . 5_666
Li1 Li1 Li1 80.4(6) 5_656 5_666
Ge1 Li1 Pr1 61.5(2) 6_657 5_666
Ge2 Li1 Pr1 59.4(2) 6_656 5_666
Ge2 Li1 Pr1 164.1(3) 2 5_666
Ge2 Li1 Pr1 96.29(9) 2_565 5_666
Ge1 Li1 Pr1 139.7(2) . 5_666
Li1 Li1 Pr1 113.0(6) 5_656 5_666
Li1 Li1 Pr1 70.1(3) 5_666 5_666
Ge1 Li1 Pr1 61.5(2) 6_657 5_656
Ge2 Li1 Pr1 59.4(2) 6_656 5_656
Ge2 Li1 Pr1 96.29(9) 2 5_656
Ge2 Li1 Pr1 164.1(3) 2_565 5_656
Ge1 Li1 Pr1 139.7(2) . 5_656
Li1 Li1 Pr1 70.1(3) 5_656 5_656
Li1 Li1 Pr1 113.0(6) 5_666 5_656
Pr1 Li1 Pr1 69.0(2) 5_666 5_656
Ge1 Li1 Pr1 58.2(2) 6_657 2_565
Ge2 Li1 Pr1 139.7(2) 6_656 2_565
Ge2 Li1 Pr1 111.4(4) 2 2_565
Ge2 Li1 Pr1 61.49(17) 2_565 2_565
Ge1 Li1 Pr1 59.7(2) . 2_565
Li1 Li1 Pr1 164.9(6) 5_656 2_565
Li1 Li1 Pr1 104.0(2) 5_666 2_565
Pr1 Li1 Pr1 82.05(17) 5_666 2_565
Pr1 Li1 Pr1 119.7(3) 5_656 2_565
Ge1 Li1 Pr1 58.2(2) 6_657 2
Ge2 Li1 Pr1 139.7(2) 6_656 2
Ge2 Li1 Pr1 61.49(17) 2 2
Ge2 Li1 Pr1 111.4(4) 2_565 2
Ge1 Li1 Pr1 59.7(2) . 2
Li1 Li1 Pr1 104.0(2) 5_656 2
Li1 Li1 Pr1 164.9(6) 5_666 2
Pr1 Li1 Pr1 119.7(3) 5_666 2
Pr1 Li1 Pr1 82.05(17) 5_656 2
Pr1 Li1 Pr1 68.1(2) 2_565 2
Ge1 Li1 Pr1 163.6(5) 6_657 .
Ge2 Li1 Pr1 89.9(3) 6_656 .
Ge2 Li1 Pr1 54.8(2) 2 .
Ge2 Li1 Pr1 54.8(2) 2_565 .
Ge1 Li1 Pr1 60.5(2) . .
Li1 Li1 Pr1 60.3(4) 5_656 .
Li1 Li1 Pr1 60.3(4) 5_666 .
Pr1 Li1 Pr1 130.4(3) 5_666 .
Pr1 Li1 Pr1 130.4(3) 5_656 .
Pr1 Li1 Pr1 108.9(3) 2_565 .
Pr1 Li1 Pr1 108.9(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge2 Ge1 2.5109(7) 2_564
Ge2 Ge1 2.5109(7) 2_554
Ge2 Li1 2.615(12) 6_556
Ge2 Li1 2.625(8) 2_554
Ge2 Li1 2.625(8) 2_564
Ge2 Pr1 3.1183(6) 2_554
Ge2 Pr1 3.1183(6) 2_564
Ge2 Pr1 3.2410(8) .
Ge2 Pr1 3.3263(9) 6_656
Ge1 Ge2 2.5109(7) 2
Ge1 Ge2 2.5109(7) 2_565
Ge1 Li1 2.561(12) 6_557
Ge1 Li1 2.732(12) .
Ge1 Pr1 3.0812(7) 5_556
Ge1 Pr1 3.0812(7) 5_566
Ge1 Pr1 3.1944(7) 2_565
Ge1 Pr1 3.1944(7) 2
Ge1 Pr1 3.3994(9) .
Pr1 Ge1 3.0812(7) 5_556
Pr1 Ge1 3.0812(7) 5_566
Pr1 Ge2 3.1183(6) 2_565
Pr1 Ge2 3.1183(6) 2
Pr1 Ge1 3.1944(7) 2_554
Pr1 Ge1 3.1944(7) 2_564
Pr1 Ge2 3.3263(9) 6_556
Pr1 Li1 3.490(10) 5_666
Pr1 Li1 3.490(10) 5_656
Pr1 Li1 3.530(10) 2_554
Li1 Ge1 2.561(12) 6_657
Li1 Ge2 2.615(12) 6_656
Li1 Ge2 2.625(8) 2
Li1 Ge2 2.625(8) 2_565
Li1 Li1 3.059(18) 5_656
Li1 Li1 3.059(18) 5_666
Li1 Pr1 3.490(10) 5_666
Li1 Pr1 3.490(10) 5_656
Li1 Pr1 3.530(10) 2_565
Li1 Pr1 3.530(10) 2
