#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327893.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_4327893
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         'Ce Li Ge2'
_chemical_formula_sum            'Ce Ge2 Li'
_chemical_formula_weight         292.24
_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                   7.816(3)
_cell_length_b                   3.9721(15)
_cell_length_c                   10.757(4)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      3.22
_cell_volume                     334.0(2)
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0373
_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            3569
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    30.978
_exptl_absorpt_correction_T_max  0.4567
_exptl_absorpt_correction_T_min  0.2806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.813
_exptl_crystal_description       irregular
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.0162(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0212
_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)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                341
_reflns_number_total             375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021484_si_002_2.cif
_cod_data_source_block           II
_cod_original_cell_volume        333.9(2)
_cod_database_code               4327893
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
Ce1 Ce 0.14056(6) 0.2500 0.36562(4) 0.0096(2) Uani 1 2 d S
Ge2 Ge 0.15719(11) 0.2500 0.68279(8) 0.0103(3) Uani 1 2 d S
Ge3 Ge 0.22182(11) 0.2500 0.06887(8) 0.0112(3) Uani 1 2 d S
Li1 Li 0.4933(17) 0.2500 0.6108(12) 0.007(3) 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'
Ce Ce -0.2486 2.6331 '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 Ce1 Ge2 79.58(4) 5_556 5_566
Ge2 Ce1 Ge3 141.04(3) 5_556 2_565
Ge2 Ce1 Ge3 88.22(3) 5_566 2_565
Ge2 Ce1 Ge3 88.22(3) 5_556 2
Ge2 Ce1 Ge3 141.04(3) 5_566 2
Ge3 Ce1 Ge3 78.37(4) 2_565 2
Ge2 Ce1 Ge2 82.56(3) 5_556 2_554
Ge2 Ce1 Ge2 131.47(2) 5_566 2_554
Ge3 Ce1 Ge2 130.41(3) 2_565 2_554
Ge3 Ce1 Ge2 82.34(3) 2 2_554
Ge2 Ce1 Ge2 131.47(2) 5_556 2_564
Ge2 Ce1 Ge2 82.56(3) 5_566 2_564
Ge3 Ce1 Ge2 82.34(3) 2_565 2_564
Ge3 Ce1 Ge2 130.41(3) 2 2_564
Ge2 Ce1 Ge2 76.41(3) 2_554 2_564
Ge2 Ce1 Ge3 88.96(3) 5_556 .
Ge2 Ce1 Ge3 88.96(3) 5_566 .
Ge3 Ce1 Ge3 127.98(2) 2_565 .
Ge3 Ce1 Ge3 127.98(2) 2 .
Ge2 Ce1 Ge3 45.83(2) 2_554 .
Ge2 Ce1 Ge3 45.83(2) 2_564 .
Ge2 Ce1 Ge3 45.75(2) 5_556 6_556
Ge2 Ce1 Ge3 45.75(2) 5_566 6_556
Ge3 Ce1 Ge3 100.84(2) 2_565 6_556
Ge3 Ce1 Ge3 100.84(3) 2 6_556
Ge2 Ce1 Ge3 127.60(2) 2_554 6_556
Ge2 Ce1 Ge3 127.60(2) 2_564 6_556
Ge3 Ce1 Ge3 113.40(3) . 6_556
Ge2 Ce1 Ge2 101.32(2) 5_556 .
Ge2 Ce1 Ge2 101.32(2) 5_566 .
Ge3 Ce1 Ge2 44.92(2) 2_565 .
Ge3 Ce1 Ge2 44.92(2) 2 .
Ge2 Ce1 Ge2 126.39(2) 2_554 .
Ge2 Ce1 Ge2 126.39(2) 2_564 .
Ge3 Ce1 Ge2 166.57(3) . .
Ge3 Ce1 Ge2 80.03(2) 6_556 .
Ge2 Ce1 Li1 172.09(17) 5_556 5_666
Ge2 Ce1 Li1 105.23(13) 5_566 5_666
Ge3 Ce1 Li1 46.4(2) 2_565 5_666
Ge3 Ce1 Li1 91.63(17) 2 5_666
Ge2 Ce1 Li1 89.58(17) 2_554 5_666
Ge2 Ce1 Li1 44.7(2) 2_564 5_666
Ge3 Ce1 Li1 84.9(2) . 5_666
Ge3 Ce1 Li1 141.79(15) 6_556 5_666
Ge2 Ce1 Li1 84.1(2) . 5_666
Ge2 Ce1 Li1 105.23(13) 5_556 5_656
Ge2 Ce1 Li1 172.09(18) 5_566 5_656
Ge3 Ce1 Li1 91.63(17) 2_565 5_656
Ge3 Ce1 Li1 46.4(2) 2 5_656
Ge2 Ce1 Li1 44.7(2) 2_554 5_656
Ge2 Ce1 Li1 89.58(17) 2_564 5_656
Ge3 Ce1 Li1 84.9(2) . 5_656
Ge3 Ce1 Li1 141.79(15) 6_556 5_656
Ge2 Ce1 Li1 84.1(2) . 5_656
Li1 Ce1 Li1 69.3(2) 5_666 5_656
Ge2 Ce1 Li1 44.8(2) 5_556 2_554
Ge2 Ce1 Li1 90.43(16) 5_566 2_554
Ge3 Ce1 Li1 173.37(16) 2_565 2_554
Ge3 Ce1 Li1 106.55(12) 2 2_554
Ge2 Ce1 Li1 47.5(2) 2_554 2_554
Ge2 Ce1 Li1 91.05(17) 2_564 2_554
Ge3 Ce1 Li1 45.48(17) . 2_554
Ge3 Ce1 Li1 82.8(2) 6_556 2_554
Ge2 Ce1 Li1 141.66(15) . 2_554
Li1 Ce1 Li1 128.1(2) 5_666 2_554
Li1 Ce1 Li1 88.8(2) 5_656 2_554
Ge3 Ge2 Ge3 104.14(5) 2 2_565
Ge3 Ge2 Li1 127.53(4) 2 6_557
Ge3 Ge2 Li1 127.53(4) 2_565 6_557
Ge3 Ge2 Li1 60.15(11) 2 .
Ge3 Ge2 Li1 60.15(12) 2_565 .
Li1 Ge2 Li1 136.4(4) 6_557 .
Ge3 Ge2 Ce1 72.25(3) 2 5_556
Ge3 Ge2 Ce1 134.81(4) 2_565 5_556
Li1 Ge2 Ce1 76.7(2) 6_557 5_556
Li1 Ge2 Ce1 132.21(14) . 5_556
Ge3 Ge2 Ce1 134.81(4) 2 5_566
Ge3 Ge2 Ce1 72.25(3) 2_565 5_566
Li1 Ge2 Ce1 76.7(2) 6_557 5_566
Li1 Ge2 Ce1 132.21(14) . 5_566
Ce1 Ge2 Ce1 79.58(4) 5_556 5_566
Ge3 Ge2 Ce1 126.94(4) 2 2_565
Ge3 Ge2 Ce1 68.00(3) 2_565 2_565
Li1 Ge2 Ce1 73.5(2) 6_557 2_565
Li1 Ge2 Ce1 72.6(2) . 2_565
Ce1 Ge2 Ce1 150.20(3) 5_556 2_565
Ce1 Ge2 Ce1 94.36(3) 5_566 2_565
Ge3 Ge2 Ce1 68.00(3) 2 2
Ge3 Ge2 Ce1 126.94(4) 2_565 2
Li1 Ge2 Ce1 73.5(2) 6_557 2
Li1 Ge2 Ce1 72.6(2) . 2
Ce1 Ge2 Ce1 94.36(3) 5_556 2
Ce1 Ge2 Ce1 150.20(3) 5_566 2
Ce1 Ge2 Ce1 76.41(3) 2_565 2
Ge3 Ge2 Ce1 61.83(3) 2 .
Ge3 Ge2 Ce1 61.83(3) 2_565 .
Li1 Ge2 Ce1 147.8(3) 6_557 .
Li1 Ge2 Ce1 75.8(3) . .
Ce1 Ge2 Ce1 78.68(2) 5_556 .
Ce1 Ge2 Ce1 78.68(2) 5_566 .
Ce1 Ge2 Ce1 129.11(2) 2_565 .
Ce1 Ge2 Ce1 129.11(2) 2 .
Ge2 Ge3 Ge2 104.14(5) 2_564 2_554
Ge2 Ge3 Li1 127.76(3) 2_564 6_556
Ge2 Ge3 Li1 127.76(3) 2_554 6_556
Ge2 Ge3 Li1 138.5(3) 2_564 2_554
Ge2 Ge3 Li1 64.1(2) 2_554 2_554
Li1 Ge3 Li1 72.2(3) 6_556 2_554
Ge2 Ge3 Li1 64.1(2) 2_564 2_564
Ge2 Ge3 Li1 138.5(3) 2_554 2_564
Li1 Ge3 Li1 72.2(3) 6_556 2_564
Li1 Ge3 Li1 97.5(4) 2_554 2_564
Ge2 Ge3 Ce1 135.10(4) 2_564 2_554
Ge2 Ge3 Ce1 73.24(3) 2_554 2_554
Li1 Ge3 Ce1 73.8(2) 6_556 2_554
Li1 Ge3 Ce1 82.0(2) 2_554 2_554
Li1 Ge3 Ce1 144.3(3) 2_564 2_554
Ge2 Ge3 Ce1 73.24(3) 2_564 2_564
Ge2 Ge3 Ce1 135.10(4) 2_554 2_564
Li1 Ge3 Ce1 73.8(2) 6_556 2_564
Li1 Ge3 Ce1 144.3(3) 2_554 2_564
Li1 Ge3 Ce1 82.0(2) 2_564 2_564
Ce1 Ge3 Ce1 78.37(4) 2_554 2_564
Ge2 Ge3 Ce1 66.17(3) 2_564 .
Ge2 Ge3 Ce1 66.17(3) 2_554 .
Li1 Ge3 Ce1 126.0(3) 6_556 .
Li1 Ge3 Ce1 73.0(3) 2_554 .
Li1 Ge3 Ce1 73.0(3) 2_564 .
Ce1 Ge3 Ce1 138.50(2) 2_554 .
Ce1 Ge3 Ce1 138.50(2) 2_564 .
Ge2 Ge3 Ce1 61.99(3) 2_564 6_656
Ge2 Ge3 Ce1 61.99(3) 2_554 6_656
Li1 Ge3 Ce1 144.9(3) 6_556 6_656
Li1 Ge3 Ce1 125.9(2) 2_554 6_656
Li1 Ge3 Ce1 125.9(2) 2_564 6_656
Ce1 Ge3 Ce1 79.16(2) 2_554 6_656
Ce1 Ge3 Ce1 79.16(2) 2_564 6_656
Ce1 Ge3 Ce1 89.10(3) . 6_656
Ge2 Li1 Ge3 107.3(5) 6_657 6_656
Ge2 Li1 Ge3 117.8(3) 6_657 2
Ge3 Li1 Ge3 107.8(3) 6_656 2
Ge2 Li1 Ge3 117.8(3) 6_657 2_565
Ge3 Li1 Ge3 107.8(3) 6_656 2_565
Ge3 Li1 Ge3 97.5(4) 2 2_565
Ge2 Li1 Ge2 103.6(4) 6_657 .
Ge3 Li1 Ge2 149.2(5) 6_656 .
Ge3 Li1 Ge2 55.8(2) 2 .
Ge3 Li1 Ge2 55.8(2) 2_565 .
Ge2 Li1 Li1 130.4(5) 6_657 5_656
Ge3 Li1 Li1 54.1(4) 6_656 5_656
Ge3 Li1 Li1 53.8(3) 2 5_656
Ge3 Li1 Li1 111.8(6) 2_565 5_656
Ge2 Li1 Li1 104.5(6) . 5_656
Ge2 Li1 Li1 130.4(5) 6_657 5_666
Ge3 Li1 Li1 54.1(4) 6_656 5_666
Ge3 Li1 Li1 111.8(6) 2 5_666
Ge3 Li1 Li1 53.8(3) 2_565 5_666
Ge2 Li1 Li1 104.5(5) . 5_666
Li1 Li1 Li1 79.5(6) 5_656 5_666
Ge2 Li1 Ce1 61.8(2) 6_657 5_666
Ge3 Li1 Ce1 59.8(2) 6_656 5_666
Ge3 Li1 Ce1 164.1(4) 2 5_666
Ge3 Li1 Ce1 96.11(10) 2_565 5_666
Ge2 Li1 Ce1 140.0(2) . 5_666
Li1 Li1 Ce1 113.1(6) 5_656 5_666
Li1 Li1 Ce1 70.4(4) 5_666 5_666
Ge2 Li1 Ce1 61.8(2) 6_657 5_656
Ge3 Li1 Ce1 59.8(2) 6_656 5_656
Ge3 Li1 Ce1 96.11(10) 2 5_656
Ge3 Li1 Ce1 164.1(4) 2_565 5_656
Ge2 Li1 Ce1 140.0(2) . 5_656
Li1 Li1 Ce1 70.4(4) 5_656 5_656
Li1 Li1 Ce1 113.1(6) 5_666 5_656
Ce1 Li1 Ce1 69.3(2) 5_666 5_656
Ge2 Li1 Ce1 58.5(2) 6_657 2_565
Ge3 Li1 Ce1 140.2(3) 6_656 2_565
Ge3 Li1 Ce1 111.5(4) 2 2_565
Ge3 Li1 Ce1 61.49(18) 2_565 2_565
Ge2 Li1 Ce1 59.9(2) . 2_565
Li1 Li1 Ce1 164.3(7) 5_656 2_565
Li1 Li1 Ce1 104.2(2) 5_666 2_565
Ce1 Li1 Ce1 82.36(18) 5_666 2_565
Ce1 Li1 Ce1 120.3(4) 5_656 2_565
Ge2 Li1 Ce1 58.5(2) 6_657 2
Ge3 Li1 Ce1 140.2(3) 6_656 2
Ge3 Li1 Ce1 61.49(18) 2 2
Ge3 Li1 Ce1 111.5(4) 2_565 2
Ge2 Li1 Ce1 59.9(2) . 2
Li1 Li1 Ce1 104.2(2) 5_656 2
Li1 Li1 Ce1 164.3(7) 5_666 2
Ce1 Li1 Ce1 120.3(4) 5_666 2
Ce1 Li1 Ce1 82.36(18) 5_656 2
Ce1 Li1 Ce1 68.2(2) 2_565 2
Ge2 Li1 Ce1 163.7(5) 6_657 .
Ge3 Li1 Ce1 89.0(3) 6_656 .
Ge3 Li1 Ce1 54.7(2) 2 .
Ge3 Li1 Ce1 54.7(2) 2_565 .
Ge2 Li1 Ce1 60.2(2) . .
Li1 Li1 Ce1 59.6(4) 5_656 .
Li1 Li1 Ce1 59.6(4) 5_666 .
Ce1 Li1 Ce1 130.0(3) 5_666 .
Ce1 Li1 Ce1 130.0(3) 5_656 .
Ce1 Li1 Ce1 108.8(3) 2_565 .
Ce1 Li1 Ce1 108.8(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Ge2 3.1034(11) 5_556
Ce1 Ge2 3.1034(11) 5_566
Ce1 Ge3 3.1435(11) 2_565
Ce1 Ge3 3.1435(11) 2
Ce1 Ge2 3.2111(11) 2_554
Ce1 Ge2 3.2111(11) 2_564
Ce1 Ge3 3.2546(15) .
Ce1 Ge3 3.3478(16) 6_556
Ce1 Ge2 3.4142(16) .
Ce1 Li1 3.493(11) 5_666
Ce1 Li1 3.493(11) 5_656
Ce1 Li1 3.542(11) 2_554
Ge2 Ge3 2.5180(10) 2
Ge2 Ge3 2.5180(10) 2_565
Ge2 Li1 2.563(13) 6_557
Ge2 Li1 2.738(13) .
Ge2 Ce1 3.1034(11) 5_556
Ge2 Ce1 3.1034(11) 5_566
Ge2 Ce1 3.2111(11) 2_565
Ge2 Ce1 3.2111(11) 2
Ge3 Ge2 2.5180(10) 2_564
Ge3 Ge2 2.5180(10) 2_554
Ge3 Li1 2.632(13) 6_556
Ge3 Li1 2.641(9) 2_554
Ge3 Li1 2.641(9) 2_564
Ge3 Ce1 3.1435(11) 2_554
Ge3 Ce1 3.1435(11) 2_564
Ge3 Ce1 3.3478(16) 6_656
Li1 Ge2 2.563(13) 6_657
Li1 Ge3 2.632(13) 6_656
Li1 Ge3 2.641(9) 2
Li1 Ge3 2.641(9) 2_565
Li1 Li1 3.105(19) 5_656
Li1 Li1 3.105(19) 5_666
Li1 Ce1 3.493(11) 5_666
Li1 Ce1 3.493(11) 5_656
Li1 Ce1 3.542(11) 2_565
Li1 Ce1 3.542(11) 2
