#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:00:45 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345405.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_4345405
loop_
_publ_author_name
'Hlukhyy, Viktor'
'Trots, Dmytro'
'Fässler, Thomas F'
_publ_section_title
;
 First-Order Phase Transition in BaNi2Ge2 and the Influence of the Valence
 Electron Count on Distortion of the ThCr2Si2 Structure Type.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1173
_journal_page_last               1185
_journal_paper_doi               10.1021/acs.inorgchem.6b02190
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Ba Ge2 Ni2'
_chemical_formula_weight         399.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3901(3)
_cell_length_b                   11.3249(4)
_cell_length_c                   4.2950(2)
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     408.10(3)
_computing_cell_refinement       Fullprof
_computing_data_collection       'XArea (Stoe, 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T imaging plate diffractomter'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5955
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.859
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    32.884
_exptl_absorpt_correction_T_max  0.1185
_exptl_absorpt_correction_T_min  0.0244
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'STOE X-RED (crystal shape optimized with STOE X-SHAPE)'
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    6.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+8.9885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                456
_reflns_number_total             492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02190_si_002.cif
_cod_data_source_block           LT-BaNi2Ge2
_cod_database_code               4345405
_publcif_datablock.id            {daba9faa-6c6a-4b63-83ea-37b3aad1f596}
_shelx_shelxl_version_number     2014/7
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba Ba 0.14120(9) 0.2500 0.2528(2) 0.0211(3) Uani 1 2 d S T P
Ge Ge 0.09920(11) 0.58069(9) 0.1663(2) 0.0179(3) Uani 1 1 d . . .
Ni Ni 0.35487(13) 0.00155(11) 0.1568(3) 0.0179(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
Ba Ba -0.3244 2.2819 '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
Ge Ba Ge 70.70(4) 3_545 5_565
Ge Ba Ni 141.50(3) 3_545 8_666
Ge Ba Ni 78.14(3) 5_565 8_666
Ge Ba Ni 78.14(3) 3_545 2
Ge Ba Ni 141.50(3) 5_565 2
Ni Ba Ni 117.30(5) 8_666 2
Ge Ba Ni 137.92(4) 3_545 7_565
Ge Ba Ni 76.92(3) 5_565 7_565
Ni Ba Ni 48.98(2) 8_666 7_565
Ni Ba Ni 140.65(3) 2 7_565
Ge Ba Ni 76.92(3) 3_545 .
Ge Ba Ni 137.92(4) 5_565 .
Ni Ba Ni 140.65(3) 8_666 .
Ni Ba Ni 48.98(2) 2 .
Ni Ba Ni 113.65(5) 7_565 .
Ge Ba Ge 177.66(3) 3_545 2_565
Ge Ba Ge 110.31(3) 5_565 2_565
Ni Ba Ge 40.61(2) 8_666 2_565
Ni Ba Ge 101.74(3) 2 2_565
Ni Ba Ge 41.49(3) 7_565 2_565
Ni Ba Ge 101.21(3) . 2_565
Ge Ba Ge 110.31(3) 3_545 8_656
Ge Ba Ge 177.66(3) 5_565 8_656
Ni Ba Ge 101.74(3) 8_666 8_656
Ni Ba Ge 40.61(2) 2 8_656
Ni Ba Ge 101.21(3) 7_565 8_656
Ni Ba Ge 41.49(3) . 8_656
Ge Ba Ge 68.61(4) 2_565 8_656
Ge Ba Ni 39.30(3) 3_545 6_556
Ge Ba Ni 95.81(3) 5_565 6_556
Ni Ba Ni 126.73(3) 8_666 6_556
Ni Ba Ni 46.07(3) 2 6_556
Ni Ba Ni 171.99(4) 7_565 6_556
Ni Ba Ni 73.99(3) . 6_556
Ge Ba Ni 141.74(4) 2_565 6_556
Ge Ba Ni 86.14(3) 8_656 6_556
Ge Ba Ni 95.81(3) 3_545 4_455
Ge Ba Ni 39.30(3) 5_565 4_455
Ni Ba Ni 46.07(3) 8_666 4_455
Ni Ba Ni 126.73(3) 2 4_455
Ni Ba Ni 73.99(3) 7_565 4_455
Ni Ba Ni 171.99(4) . 4_455
Ge Ba Ni 86.14(3) 2_565 4_455
Ge Ba Ni 141.74(4) 8_656 4_455
Ni Ba Ni 98.28(4) 6_556 4_455
Ge Ba Ge 109.33(3) 3_545 5_566
Ge Ba Ge 74.77(2) 5_565 5_566
Ni Ba Ge 38.74(3) 8_666 5_566
Ni Ba Ge 95.52(3) 2 5_566
Ni Ba Ge 86.58(3) 7_565 5_566
Ni Ba Ge 143.04(4) . 5_566
Ge Ba Ge 73.015(19) 2_565 5_566
Ge Ba Ge 106.63(3) 8_656 5_566
Ni Ba Ge 88.27(3) 6_556 5_566
Ni Ba Ge 36.27(2) 4_455 5_566
Ge Ba Ge 74.77(2) 3_545 3_546
Ge Ba Ge 109.33(3) 5_565 3_546
Ni Ba Ge 95.52(3) 8_666 3_546
Ni Ba Ge 38.74(3) 2 3_546
Ni Ba Ge 143.04(4) 7_565 3_546
Ni Ba Ge 86.58(3) . 3_546
Ge Ba Ge 106.63(3) 2_565 3_546
Ge Ba Ge 73.015(19) 8_656 3_546
Ni Ba Ge 36.27(2) 6_556 3_546
Ni Ba Ge 88.27(3) 4_455 3_546
Ge Ba Ge 61.73(3) 5_566 3_546
Ni Ge Ni 73.13(5) 8_666 7_565
Ni Ge Ni 72.65(5) 8_666 4_455
Ni Ge Ni 129.84(7) 7_565 4_455
Ni Ge Ni 131.13(7) 8_666 8_665
Ni Ge Ni 71.80(5) 7_565 8_665
Ni Ge Ni 106.52(5) 4_455 8_665
Ni Ge Ge 107.68(6) 8_666 5_565
Ni Ge Ge 105.73(6) 7_565 5_565
Ni Ge Ge 53.57(4) 4_455 5_565
Ni Ge Ge 52.95(4) 8_665 5_565
Ni Ge Ba 144.80(5) 8_666 5_565
Ni Ge Ba 141.17(5) 7_565 5_565
Ni Ge Ba 82.85(4) 4_455 5_565
Ni Ge Ba 79.53(4) 8_665 5_565
Ge Ge Ba 75.16(4) 5_565 5_565
Ni Ge Ba 125.80(5) 8_666 2_564
Ni Ge Ba 68.17(4) 7_565 2_564
Ni Ge Ba 160.07(5) 4_455 2_564
Ni Ge Ba 68.35(4) 8_665 2_564
Ge Ge Ba 118.22(5) 5_565 2_564
Ba Ge Ba 77.29(2) 5_565 2_564
Ni Ge Ba 71.45(4) 8_666 5_566
Ni Ge Ba 135.30(5) 7_565 5_566
Ni Ge Ba 61.45(4) 4_455 5_566
Ni Ge Ba 152.67(5) 8_665 5_566
Ge Ge Ba 110.35(5) 5_565 5_566
Ba Ge Ba 74.77(2) 5_565 5_566
Ba Ge Ba 113.88(3) 2_564 5_566
Ni Ge Ba 60.85(4) 8_666 .
Ni Ge Ba 61.42(4) 7_565 .
Ni Ge Ba 70.16(4) 4_455 .
Ni Ge Ba 72.80(4) 8_665 .
Ge Ge Ba 57.95(4) 5_565 .
Ba Ge Ba 133.10(3) 5_565 .
Ba Ge Ba 123.37(3) 2_564 .
Ba Ge Ba 119.53(3) 5_566 .
Ni Ge Ba 60.24(4) 8_666 2_565
Ni Ge Ba 71.96(4) 7_565 2_565
Ni Ge Ba 118.35(5) 4_455 2_565
Ni Ge Ba 133.96(5) 8_665 2_565
Ge Ge Ba 167.92(5) 5_565 2_565
Ba Ge Ba 114.35(3) 5_565 2_565
Ba Ge Ba 72.43(2) 2_564 2_565
Ba Ge Ba 67.186(17) 5_566 2_565
Ba Ge Ba 112.15(3) . 2_565
Ge Ni Ge 108.77(6) 8_655 7_565
Ge Ni Ge 107.36(5) 8_655 4
Ge Ni Ge 129.01(7) 7_565 4
Ge Ni Ge 131.13(7) 8_655 8_656
Ge Ni Ge 106.29(6) 7_565 8_656
Ge Ni Ge 73.49(5) 4 8_656
Ge Ni Ni 144.29(8) 8_655 2
Ge Ni Ni 53.15(5) 7_565 2
Ge Ni Ni 107.12(5) 4 2
Ge Ni Ni 53.15(3) 8_656 2
Ge Ni Ni 53.72(3) 8_655 2_554
Ge Ni Ni 55.05(5) 7_565 2_554
Ge Ni Ni 142.10(7) 4 2_554
Ge Ni Ni 144.40(8) 8_656 2_554
Ni Ni Ni 101.33(7) 2 2_554
Ge Ni Ni 54.59(5) 8_655 5_655
Ge Ni Ni 143.70(8) 7_565 5_655
Ge Ni Ni 52.77(4) 4 5_655
Ge Ni Ni 107.81(7) 8_656 5_655
Ni Ni Ni 158.23(7) 2 5_655
Ni Ni Ni 100.38(5) 2_554 5_655
Ge Ni Ba 81.72(4) 8_655 2_554
Ge Ni Ba 71.22(4) 7_565 2_554
Ge Ni Ba 79.81(4) 4 2_554
Ge Ni Ba 142.46(6) 8_656 2_554
Ni Ni Ba 113.44(6) 2 2_554
Ni Ni Ba 65.99(5) 2_554 2_554
Ni Ni Ba 74.27(5) 5_655 2_554
Ge Ni Ba 82.92(5) 8_655 .
Ge Ni Ba 80.91(4) 7_565 .
Ge Ni Ba 138.49(5) 4 .
Ge Ni Ba 70.16(4) 8_656 .
Ni Ni Ba 65.02(5) 2 .
Ni Ni Ba 76.56(5) 2_554 .
Ni Ni Ba 122.45(7) 5_655 .
Ba Ni Ba 141.62(4) 2_554 .
Ge Ni Ba 72.28(4) 8_655 6_656
Ge Ni Ba 153.08(5) 7_565 6_656
Ge Ni Ba 72.90(4) 4 6_656
Ge Ni Ba 61.17(4) 8_656 6_656
Ni Ni Ba 109.76(5) 2 6_656
Ni Ni Ba 119.98(6) 2_554 6_656
Ni Ni Ba 59.67(5) 5_655 6_656
Ba Ni Ba 133.94(3) 2_554 6_656
Ba Ni Ba 72.45(2) . 6_656
Ge Ni Ba 153.15(6) 8_655 2
Ge Ni Ba 72.55(4) 7_565 2
Ge Ni Ba 59.16(4) 4 2
Ge Ni Ba 70.51(4) 8_656 2
Ni Ni Ba 58.61(4) 2 2
Ni Ni Ba 120.86(6) 2_554 2
Ni Ni Ba 107.84(6) 5_655 2
Ba Ni Ba 73.28(2) 2_554 2
Ba Ni Ba 123.04(4) . 2
Ba Ni Ba 119.16(3) 6_656 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba Ge 3.3142(12) 3_545
Ba Ge 3.3142(12) 5_565
Ba Ni 3.3358(14) 8_666
Ba Ni 3.3358(14) 2
Ba Ni 3.3616(13) 7_565
Ba Ni 3.3616(13) .
Ba Ge 3.4021(12) 2_565
Ba Ge 3.4021(12) 8_656
Ba Ni 3.7200(13) 6_556
Ba Ni 3.7200(13) 4_455
Ba Ge 3.7377(12) 5_566
Ba Ge 3.7377(12) 3_546
Ge Ni 2.3216(15) 8_666
Ge Ni 2.3389(14) 7_565
Ge Ni 2.3765(14) 4_455
Ge Ni 2.3958(15) 8_665
Ge Ge 2.855(2) 5_565
Ge Ba 3.3143(12) 5_565
Ge Ba 3.4021(12) 2_564
Ge Ba 3.7377(12) 5_566
Ge Ba 3.8427(12) 2_565
Ni Ge 2.3216(15) 8_655
Ni Ge 2.3389(14) 7_565
Ni Ge 2.3764(14) 4
Ni Ge 2.3959(15) 8_656
Ni Ni 2.7766(14) 2
Ni Ni 2.7766(14) 2_554
Ni Ni 2.783(2) 5_655
Ni Ba 3.3358(14) 2_554
Ni Ba 3.7200(13) 6_656
Ni Ba 3.8301(14) 2
