#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316756.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_4316756
loop_
_publ_author_name
'Iben Skovsen'
'Mogens Christensen'
'Henrik Fanø Clausen'
'Jacob Overgaard'
'Christian Stiewe'
'Titas Desgupta'
'Eckhard Mueller'
'Mark A. Spackman'
'Bo B. Iversen'
_publ_contact_author_address
;Department of Chemistry
Aarhus University
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
_publ_contact_author_email       bo@chem.au.dk
_publ_contact_author_fax         '+45 8619 6199'
_publ_contact_author_name        'Bo. B. Iversen'
_publ_contact_author_phone       '+45 8942 3969'
_publ_section_title
;
 Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical
 Properties of Hexagonal CeMnNi4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9343
_journal_page_last               9349
_journal_paper_doi               10.1021/ic100990a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         CeMnNi4
_chemical_formula_sum            'Ce Mn Ni4'
_chemical_formula_weight         429.83
_chemical_name_common            CeMnNi4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.9178(2)
_cell_length_b                   4.9178
_cell_length_c                   4.0394(2)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.715
_cell_measurement_theta_min      4.784
_cell_volume                     84.604(5)
_computing_cell_refinement       'SAINT+ V7.53A (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT+ V7.53A (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material
;
enCIFer v1.1 (Allen, F. H. et al., 2004), WinGX (Farrugia, 1999)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker X8 APEX-II diffractometer'
_diffrn_measurement_method       'φ-scans and 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        51.93
_diffrn_reflns_theta_max         51.93
_diffrn_reflns_theta_min         5.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.296
_exptl_absorpt_correction_T_max  0.1865
_exptl_absorpt_correction_T_min  0.0859
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
SADABS 2008
;
_exptl_crystal_colour            'metallic blank silver'
_exptl_crystal_density_diffrn    8.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.240
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0136
_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)+(0.0127P)²+0.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                211
_reflns_number_total             223
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100990a_si_002.cif
_cod_data_source_block           CeMnNi4
_cod_database_code               4316756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 1.0000 0.0000 0.5000 0.00852(7) Uani 1 24 d S . .
Ni1 Ni 0.5000 0.0000 1.0000 0.00559(7) Uani 0.743(10) 8 d SP . 1
Mn1 Mn 0.5000 0.0000 1.0000 0.00559(7) Uani 0.257(10) 8 d SP . 2
Ni2 Ni 0.3333 -0.3333 0.5000 0.00661(8) Uani 0.887(15) 12 d SP . 1
Mn2 Mn 0.3333 -0.3333 0.5000 0.00661(8) Uani 0.113(15) 12 d SP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
Mn2 Ce1 Mn2 180.0 13_656 1_655 ?
Mn2 Ce1 Ni2 0.0 13_656 13_656 ?
Mn2 Ce1 Ni2 180.0 1_655 13_656 ?
Mn2 Ce1 Ni2 180.0 13_656 1_655 ?
Mn2 Ce1 Ni2 0.0 1_655 1_655 ?
Ni2 Ce1 Ni2 180.0 13_656 1_655 ?
Mn2 Ce1 Mn2 120.000(2) 13_656 13_756 ?
Mn2 Ce1 Mn2 60.000(2) 1_655 13_756 ?
Ni2 Ce1 Mn2 120.000(2) 13_656 13_756 ?
Ni2 Ce1 Mn2 60.000(2) 1_655 13_756 ?
Mn2 Ce1 Mn2 120.000(2) 13_656 13_646 ?
Mn2 Ce1 Mn2 60.000(2) 1_655 13_646 ?
Ni2 Ce1 Mn2 120.000(2) 13_656 13_646 ?
Ni2 Ce1 Mn2 60.000(2) 1_655 13_646 ?
Mn2 Ce1 Mn2 120.0 13_756 13_646 ?
Mn2 Ce1 Mn2 60.000(2) 13_656 1_665 ?
Mn2 Ce1 Mn2 120.000(2) 1_655 1_665 ?
Ni2 Ce1 Mn2 60.000(2) 13_656 1_665 ?
Ni2 Ce1 Mn2 120.000(2) 1_655 1_665 ?
Mn2 Ce1 Mn2 60.0 13_756 1_665 ?
Mn2 Ce1 Mn2 180.0 13_646 1_665 ?
Mn2 Ce1 Ni2 120.000(2) 13_656 13_756 ?
Mn2 Ce1 Ni2 60.000(2) 1_655 13_756 ?
Ni2 Ce1 Ni2 120.000(2) 13_656 13_756 ?
Ni2 Ce1 Ni2 60.000(2) 1_655 13_756 ?
Mn2 Ce1 Ni2 0.0 13_756 13_756 ?
Mn2 Ce1 Ni2 120.0 13_646 13_756 ?
Mn2 Ce1 Ni2 60.0 1_665 13_756 ?
Mn2 Ce1 Ni2 60.000(2) 13_656 . ?
Mn2 Ce1 Ni2 120.000(2) 1_655 . ?
Ni2 Ce1 Ni2 60.000(2) 13_656 . ?
Ni2 Ce1 Ni2 120.000(2) 1_655 . ?
Mn2 Ce1 Ni2 180.0 13_756 . ?
Mn2 Ce1 Ni2 60.0 13_646 . ?
Mn2 Ce1 Ni2 120.0 1_665 . ?
Ni2 Ce1 Ni2 180.0 13_756 . ?
Mn2 Ce1 Ni2 120.000(2) 13_656 13_646 ?
Mn2 Ce1 Ni2 60.000(2) 1_655 13_646 ?
Ni2 Ce1 Ni2 120.000(2) 13_656 13_646 ?
Ni2 Ce1 Ni2 60.000(2) 1_655 13_646 ?
Mn2 Ce1 Ni2 120.0 13_756 13_646 ?
Mn2 Ce1 Ni2 0.0 13_646 13_646 ?
Mn2 Ce1 Ni2 180.0 1_665 13_646 ?
Ni2 Ce1 Ni2 120.0 13_756 13_646 ?
Ni2 Ce1 Ni2 60.0 . 13_646 ?
Mn2 Ce1 Ni2 60.000(2) 13_656 1_665 ?
Mn2 Ce1 Ni2 120.000(2) 1_655 1_665 ?
Ni2 Ce1 Ni2 60.000(2) 13_656 1_665 ?
Ni2 Ce1 Ni2 120.000(2) 1_655 1_665 ?
Mn2 Ce1 Ni2 60.0 13_756 1_665 ?
Mn2 Ce1 Ni2 180.0 13_646 1_665 ?
Mn2 Ce1 Ni2 0.0 1_665 1_665 ?
Ni2 Ce1 Ni2 60.0 13_756 1_665 ?
Ni2 Ce1 Ni2 120.0 . 1_665 ?
Ni2 Ce1 Ni2 180.0 13_646 1_665 ?
Ni1 Ni1 Ni1 180.0 3_655 3_545 ?
Ni1 Ni1 Ni1 60.000(2) 3_655 4_665 ?
Ni1 Ni1 Ni1 120.000(2) 3_545 4_665 ?
Ni1 Ni1 Ni1 120.000(2) 3_655 4_655 ?
Ni1 Ni1 Ni1 60.000(2) 3_545 4_655 ?
Ni1 Ni1 Ni1 180.0 4_665 4_655 ?
Ni1 Ni1 Ni2 60.131(1) 3_655 13_657 ?
Ni1 Ni1 Ni2 119.869(1) 3_545 13_657 ?
Ni1 Ni1 Ni2 60.132(1) 4_665 13_657 ?
Ni1 Ni1 Ni2 119.868(1) 4_655 13_657 ?
Ni1 Ni1 Ni2 119.869(1) 3_655 . ?
Ni1 Ni1 Ni2 60.131(1) 3_545 . ?
Ni1 Ni1 Ni2 119.868(1) 4_665 . ?
Ni1 Ni1 Ni2 60.132(1) 4_655 . ?
Ni2 Ni1 Ni2 180.0 13_657 . ?
Ni1 Ni1 Ni2 60.132(1) 3_655 13_656 ?
Ni1 Ni1 Ni2 119.868(1) 3_545 13_656 ?
Ni1 Ni1 Ni2 60.132(1) 4_665 13_656 ?
Ni1 Ni1 Ni2 119.868(1) 4_655 13_656 ?
Ni2 Ni1 Ni2 109.793(3) 13_657 13_656 ?
Ni2 Ni1 Ni2 70.207(3) . 13_656 ?
Ni1 Ni1 Ni2 119.868(1) 3_655 1_556 ?
Ni1 Ni1 Ni2 60.132(1) 3_545 1_556 ?
Ni1 Ni1 Ni2 119.868(1) 4_665 1_556 ?
Ni1 Ni1 Ni2 60.132(1) 4_655 1_556 ?
Ni2 Ni1 Ni2 70.207(3) 13_657 1_556 ?
Ni2 Ni1 Ni2 109.793(3) . 1_556 ?
Ni2 Ni1 Ni2 180.0 13_656 1_556 ?
Ni1 Ni1 Ce1 67.271(2) 3_655 1_556 ?
Ni1 Ni1 Ce1 112.729(2) 3_545 1_556 ?
Ni1 Ni1 Ce1 112.729(1) 4_665 1_556 ?
Ni1 Ni1 Ce1 67.271(1) 4_655 1_556 ?
Ni2 Ni1 Ce1 58.716(2) 13_657 1_556 ?
Ni2 Ni1 Ce1 121.284(2) . 1_556 ?
Ni2 Ni1 Ce1 121.284(2) 13_656 1_556 ?
Ni2 Ni1 Ce1 58.716(2) 1_556 1_556 ?
Ni1 Ni1 Ce1 112.729(2) 3_655 1_455 ?
Ni1 Ni1 Ce1 67.271(2) 3_545 1_455 ?
Ni1 Ni1 Ce1 67.271(1) 4_665 1_455 ?
Ni1 Ni1 Ce1 112.729(1) 4_655 1_455 ?
Ni2 Ni1 Ce1 121.284(2) 13_657 1_455 ?
Ni2 Ni1 Ce1 58.716(2) . 1_455 ?
Ni2 Ni1 Ce1 58.716(2) 13_656 1_455 ?
Ni2 Ni1 Ce1 121.284(2) 1_556 1_455 ?
Ce1 Ni1 Ce1 180.0 1_556 1_455 ?
Ni1 Ni1 Ce1 112.729(2) 3_655 1_456 ?
Ni1 Ni1 Ce1 67.271(2) 3_545 1_456 ?
Ni1 Ni1 Ce1 67.271(1) 4_665 1_456 ?
Ni1 Ni1 Ce1 112.729(1) 4_655 1_456 ?
Ni2 Ni1 Ce1 58.716(2) 13_657 1_456 ?
Ni2 Ni1 Ce1 121.284(2) . 1_456 ?
Ni2 Ni1 Ce1 121.284(1) 13_656 1_456 ?
Ni2 Ni1 Ce1 58.716(2) 1_556 1_456 ?
Ce1 Ni1 Ce1 101.202(4) 1_556 1_456 ?
Ce1 Ni1 Ce1 78.798(4) 1_455 1_456 ?
Ni1 Ni1 Ce1 67.271(2) 3_655 . ?
Ni1 Ni1 Ce1 112.729(2) 3_545 . ?
Ni1 Ni1 Ce1 112.729(1) 4_665 . ?
Ni1 Ni1 Ce1 67.271(1) 4_655 . ?
Ni2 Ni1 Ce1 121.284(2) 13_657 . ?
Ni2 Ni1 Ce1 58.716(2) . . ?
Ni2 Ni1 Ce1 58.716(2) 13_656 . ?
Ni2 Ni1 Ce1 121.284(2) 1_556 . ?
Ce1 Ni1 Ce1 78.798(4) 1_556 . ?
Ce1 Ni1 Ce1 101.202(4) 1_455 . ?
Ce1 Ni1 Ce1 180.0 1_456 . ?
Ni1 Ni2 Ni1 146.580(1) 3_544 . ?
Ni1 Ni2 Ni1 109.793(3) 3_544 3_545 ?
Ni1 Ni2 Ni1 59.737(2) . 3_545 ?
Ni1 Ni2 Ni1 59.737(2) 3_544 1_554 ?
Ni1 Ni2 Ni1 109.793(3) . 1_554 ?
Ni1 Ni2 Ni1 146.580(1) 3_545 1_554 ?
Ni1 Ni2 Ni1 146.580(1) 3_544 4_655 ?
Ni1 Ni2 Ni1 59.737(2) . 4_655 ?
Ni1 Ni2 Ni1 59.737(3) 3_545 4_655 ?
Ni1 Ni2 Ni1 146.580(2) 1_554 4_655 ?
Ni1 Ni2 Ni1 59.737(3) 3_544 4_654 ?
Ni1 Ni2 Ni1 146.580(2) . 4_654 ?
Ni1 Ni2 Ni1 146.580(1) 3_545 4_654 ?
Ni1 Ni2 Ni1 59.737(2) 1_554 4_654 ?
Ni1 Ni2 Ni1 109.793(3) 4_655 4_654 ?
Ni1 Ni2 Ni2 106.710(1) 3_544 13_656 ?
Ni1 Ni2 Ni2 54.897(1) . 13_656 ?
Ni1 Ni2 Ni2 106.710(1) 3_545 13_656 ?
Ni1 Ni2 Ni2 54.897(1) 1_554 13_656 ?
Ni1 Ni2 Ni2 106.710(1) 4_655 13_656 ?
Ni1 Ni2 Ni2 106.710(1) 4_654 13_656 ?
Ni1 Ni2 Ni2 54.897(2) 3_544 13_546 ?
Ni1 Ni2 Ni2 106.710(1) . 13_546 ?
Ni1 Ni2 Ni2 54.897(2) 3_545 13_546 ?
Ni1 Ni2 Ni2 106.710(1) 1_554 13_546 ?
Ni1 Ni2 Ni2 106.710(1) 4_655 13_546 ?
Ni1 Ni2 Ni2 106.710(1) 4_654 13_546 ?
Ni2 Ni2 Ni2 120.0 13_656 13_546 ?
Ni1 Ni2 Ce1 73.290(2) 3_544 1_455 ?
Ni1 Ni2 Ce1 73.290(1) . 1_455 ?
Ni1 Ni2 Ce1 73.290(2) 3_545 1_455 ?
Ni1 Ni2 Ce1 73.290(1) 1_554 1_455 ?
Ni1 Ni2 Ce1 125.103(1) 4_655 1_455 ?
Ni1 Ni2 Ce1 125.103(1) 4_654 1_455 ?
Ni2 Ni2 Ce1 60.000(2) 13_656 1_455 ?
Ni2 Ni2 Ce1 60.000(2) 13_546 1_455 ?
Ni1 Ni2 Ce1 73.290(1) 3_544 1_445 ?
Ni1 Ni2 Ce1 125.103(1) . 1_445 ?
Ni1 Ni2 Ce1 73.290(1) 3_545 1_445 ?
Ni1 Ni2 Ce1 125.103(1) 1_554 1_445 ?
Ni1 Ni2 Ce1 73.290(1) 4_655 1_445 ?
Ni1 Ni2 Ce1 73.290(1) 4_654 1_445 ?
Ni2 Ni2 Ce1 180.0 13_656 1_445 ?
Ni2 Ni2 Ce1 60.0 13_546 1_445 ?
Ce1 Ni2 Ce1 120.000(2) 1_455 1_445 ?
Ni1 Ni2 Ce1 125.103(2) 3_544 . ?
Ni1 Ni2 Ce1 73.290(1) . . ?
Ni1 Ni2 Ce1 125.103(2) 3_545 . ?
Ni1 Ni2 Ce1 73.290(1) 1_554 . ?
Ni1 Ni2 Ce1 73.290(1) 4_655 . ?
Ni1 Ni2 Ce1 73.290(1) 4_654 . ?
Ni2 Ni2 Ce1 60.0 13_656 . ?
Ni2 Ni2 Ce1 180.0 13_546 . ?
Ce1 Ni2 Ce1 120.000(2) 1_455 . ?
Ce1 Ni2 Ce1 120.0 1_445 . ?
Ni1 Ni2 Ni2 106.710(2) 3_544 13_646 ?
Ni1 Ni2 Ni2 106.710(1) . 13_646 ?
Ni1 Ni2 Ni2 106.710(2) 3_545 13_646 ?
Ni1 Ni2 Ni2 106.710(1) 1_554 13_646 ?
Ni1 Ni2 Ni2 54.897(1) 4_655 13_646 ?
Ni1 Ni2 Ni2 54.897(1) 4_654 13_646 ?
Ni2 Ni2 Ni2 120.000(2) 13_656 13_646 ?
Ni2 Ni2 Ni2 120.000(2) 13_546 13_646 ?
Ce1 Ni2 Ni2 180.0 1_455 13_646 ?
Ce1 Ni2 Ni2 60.000(2) 1_445 13_646 ?
Ce1 Ni2 Ni2 60.000(2) . 13_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Mn2 2.8393 13_656 ?
Ce1 Mn2 2.8393 1_655 ?
Ce1 Ni2 2.8393 13_656 ?
Ce1 Ni2 2.8393 1_655 ?
Ce1 Mn2 2.83929(12) 13_756 ?
Ce1 Mn2 2.8393 13_646 ?
Ce1 Mn2 2.8393 1_665 ?
Ce1 Ni2 2.83929(12) 13_756 ?
Ce1 Ni2 2.83929(12) . ?
Ce1 Ni2 2.8393 13_646 ?
Ce1 Ni2 2.8393 1_665 ?
Ni1 Ni1 2.4589 3_655 ?
Ni1 Ni1 2.4589 3_545 ?
Ni1 Ni1 2.4589 4_665 ?
Ni1 Ni1 2.4589 4_655 ?
Ni1 Ni2 2.4687 13_657 ?
Ni1 Ni2 2.4687 . ?
Ni1 Ni2 2.4687 13_656 ?
Ni1 Ni2 2.4687 1_556 ?
Ni1 Ce1 3.1820 1_556 ?
Ni1 Ce1 3.1820 1_455 ?
Ni1 Ce1 3.1820 1_456 ?
Ni2 Ni1 2.4687 3_544 ?
Ni2 Ni1 2.4687 3_545 ?
Ni2 Ni1 2.4687 1_554 ?
Ni2 Ni1 2.4687 4_655 ?
Ni2 Ni1 2.4687 4_654 ?
Ni2 Ni2 2.8393 13_656 ?
Ni2 Ni2 2.83929(11) 13_546 ?
Ni2 Ce1 2.8393 1_455 ?
Ni2 Ce1 2.8393 1_445 ?
Ni2 Ni2 2.8393 13_646 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 Ce1 Ni1 Ni1 -67.835(2) 13_656 . . 3_655 ?
Mn2 Ce1 Ni1 Ni1 112.165(2) 1_655 . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 -67.835(2) 13_656 . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 112.165(2) 1_655 . . 3_655 ?
Mn2 Ce1 Ni1 Ni1 27.6 13_756 . . 3_655 ?
Mn2 Ce1 Ni1 Ni1 159.9 13_646 . . 3_655 ?
Mn2 Ce1 Ni1 Ni1 -20.1 1_665 . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 27.6 13_756 . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 -152.4 . . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 159.9 13_646 . . 3_655 ?
Ni2 Ce1 Ni1 Ni1 -20.1 1_665 . . 3_655 ?
Mn2 Ce1 Ni1 Ni1 112.165(2) 13_656 . . 3_545 ?
Mn2 Ce1 Ni1 Ni1 -67.835(2) 1_655 . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 112.165(2) 13_656 . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 -67.835(2) 1_655 . . 3_545 ?
Mn2 Ce1 Ni1 Ni1 -152.4 13_756 . . 3_545 ?
Mn2 Ce1 Ni1 Ni1 -20.1 13_646 . . 3_545 ?
Mn2 Ce1 Ni1 Ni1 159.9 1_665 . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 -152.4 13_756 . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 27.6 . . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 -20.1 13_646 . . 3_545 ?
Ni2 Ce1 Ni1 Ni1 159.9 1_665 . . 3_545 ?
Mn2 Ce1 Ni1 Ni1 -27.6 13_656 . . 4_665 ?
Mn2 Ce1 Ni1 Ni1 152.4 1_655 . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 -27.6 13_656 . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 152.4 1_655 . . 4_665 ?
Mn2 Ce1 Ni1 Ni1 67.835(1) 13_756 . . 4_665 ?
Mn2 Ce1 Ni1 Ni1 -159.9 13_646 . . 4_665 ?
Mn2 Ce1 Ni1 Ni1 20.1 1_665 . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 67.835(1) 13_756 . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 -112.165(1) . . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 -159.9 13_646 . . 4_665 ?
Ni2 Ce1 Ni1 Ni1 20.1 1_665 . . 4_665 ?
Mn2 Ce1 Ni1 Ni1 152.4 13_656 . . 4_655 ?
Mn2 Ce1 Ni1 Ni1 -27.6 1_655 . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 152.4 13_656 . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 -27.6 1_655 . . 4_655 ?
Mn2 Ce1 Ni1 Ni1 -112.165(1) 13_756 . . 4_655 ?
Mn2 Ce1 Ni1 Ni1 20.1 13_646 . . 4_655 ?
Mn2 Ce1 Ni1 Ni1 -159.9 1_665 . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 -112.165(1) 13_756 . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 67.835(1) . . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 20.1 13_646 . . 4_655 ?
Ni2 Ce1 Ni1 Ni1 -159.9 1_665 . . 4_655 ?
Mn2 Ce1 Ni1 Ni2 -95.420(2) 13_656 . . 13_657 ?
Mn2 Ce1 Ni1 Ni2 84.580(2) 1_655 . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 -95.420(2) 13_656 . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 84.580(2) 1_655 . . 13_657 ?
Mn2 Ce1 Ni1 Ni2 0.0 13_756 . . 13_657 ?
Mn2 Ce1 Ni1 Ni2 132.290(1) 13_646 . . 13_657 ?
Mn2 Ce1 Ni1 Ni2 -47.7 1_665 . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 0.0 13_756 . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 180.0 . . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 132.290(1) 13_646 . . 13_657 ?
Ni2 Ce1 Ni1 Ni2 -47.7 1_665 . . 13_657 ?
Mn2 Ce1 Ni1 Ni2 84.580(2) 13_656 . . . ?
Mn2 Ce1 Ni1 Ni2 -95.420(2) 1_655 . . . ?
Ni2 Ce1 Ni1 Ni2 84.580(2) 13_656 . . . ?
Ni2 Ce1 Ni1 Ni2 -95.420(2) 1_655 . . . ?
Mn2 Ce1 Ni1 Ni2 180.0 13_756 . . . ?
Mn2 Ce1 Ni1 Ni2 -47.7 13_646 . . . ?
Mn2 Ce1 Ni1 Ni2 132.3 1_665 . . . ?
Ni2 Ce1 Ni1 Ni2 180.0 13_756 . . . ?
Ni2 Ce1 Ni1 Ni2 -47.7 13_646 . . . ?
Ni2 Ce1 Ni1 Ni2 132.3 1_665 . . . ?
Mn2 Ce1 Ni1 Ni2 0.0 13_656 . . 13_656 ?
Mn2 Ce1 Ni1 Ni2 180.0 1_655 . . 13_656 ?
Ni2 Ce1 Ni1 Ni2 180.0 1_655 . . 13_656 ?
Mn2 Ce1 Ni1 Ni2 95.420(2) 13_756 . . 13_656 ?
Mn2 Ce1 Ni1 Ni2 -132.290(1) 13_646 . . 13_656 ?
Mn2 Ce1 Ni1 Ni2 47.710(1) 1_665 . . 13_656 ?
Ni2 Ce1 Ni1 Ni2 95.420(2) 13_756 . . 13_656 ?
Ni2 Ce1 Ni1 Ni2 -84.580(2) . . . 13_656 ?
Ni2 Ce1 Ni1 Ni2 -132.290(1) 13_646 . . 13_656 ?
Ni2 Ce1 Ni1 Ni2 47.710(1) 1_665 . . 13_656 ?
Mn2 Ce1 Ni1 Ni2 180.0 13_656 . . 1_556 ?
Mn2 Ce1 Ni1 Ni2 0.0 1_655 . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 180.0 13_656 . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 0.0 1_655 . . 1_556 ?
Mn2 Ce1 Ni1 Ni2 -84.580(2) 13_756 . . 1_556 ?
Mn2 Ce1 Ni1 Ni2 47.710(1) 13_646 . . 1_556 ?
Mn2 Ce1 Ni1 Ni2 -132.290(1) 1_665 . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 -84.580(2) 13_756 . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 95.420(2) . . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 47.710(1) 13_646 . . 1_556 ?
Ni2 Ce1 Ni1 Ni2 -132.290(1) 1_665 . . 1_556 ?
Ni2 Ce1 Ni1 Ce1 42.3 1_655 . . 1_556 ?
Mn2 Ce1 Ni1 Ce1 -90.0 1_665 . . 1_556 ?
Ni2 Ce1 Ni1 Ce1 -42.290(1) 13_756 . . 1_556 ?
Ni2 Ce1 Ni1 Ce1 -90.0 1_665 . . 1_556 ?
Ni2 Ce1 Ni1 Ce1 42.3 13_656 . . 1_455 ?
Mn2 Ce1 Ni1 Ce1 137.710(1) 13_756 . . 1_455 ?
Mn2 Ce1 Ni1 Ce1 90.0 1_665 . . 1_455 ?
Ni2 Ce1 Ni1 Ce1 -42.290(1) . . . 1_455 ?
Ni2 Ce1 Ni1 Ce1 -90.0 13_646 . . 1_455 ?
Ni1 Ni1 Ni2 Ni1 -99.928(3) 3_655 . . 3_544 ?
Ni1 Ni1 Ni2 Ni1 80.072(3) 3_545 . . 3_544 ?
Ni1 Ni1 Ni2 Ni1 -29.5 4_665 . . 3_544 ?
Ni1 Ni1 Ni2 Ni1 150.5 4_655 . . 3_544 ?
Ni2 Ni1 Ni2 Ni1 -64.717(2) 13_656 . . 3_544 ?
Ni2 Ni1 Ni2 Ni1 115.283(2) 1_556 . . 3_544 ?
Ce1 Ni1 Ni2 Ni1 180.0 1_556 . . 3_544 ?
Ce1 Ni1 Ni2 Ni1 0.0 1_455 . . 3_544 ?
Ce1 Ni1 Ni2 Ni1 50.566(2) 1_456 . . 3_544 ?
Ce1 Ni1 Ni2 Ni1 -129.434(2) . . . 3_544 ?
Ni1 Ni1 Ni2 Ni1 180.0 3_655 . . 3_545 ?
Ni1 Ni1 Ni2 Ni1 -109.578(2) 4_665 . . 3_545 ?
Ni1 Ni1 Ni2 Ni1 70.422(2) 4_655 . . 3_545 ?
Ni2 Ni1 Ni2 Ni1 -144.789(1) 13_656 . . 3_545 ?
Ni2 Ni1 Ni2 Ni1 35.2 1_556 . . 3_545 ?
Ce1 Ni1 Ni2 Ni1 99.928(3) 1_556 . . 3_545 ?
Ce1 Ni1 Ni2 Ni1 -80.072(3) 1_455 . . 3_545 ?
Ce1 Ni1 Ni2 Ni1 -29.5 1_456 . . 3_545 ?
Ce1 Ni1 Ni2 Ni1 150.5 . . . 3_545 ?
Ni1 Ni1 Ni2 Ni1 -35.2 3_655 . . 1_554 ?
Ni1 Ni1 Ni2 Ni1 144.8 3_545 . . 1_554 ?
Ni1 Ni1 Ni2 Ni1 35.211(2) 4_665 . . 1_554 ?
Ni1 Ni1 Ni2 Ni1 -144.789(2) 4_655 . . 1_554 ?
Ni2 Ni1 Ni2 Ni1 0.0 13_656 . . 1_554 ?
Ni2 Ni1 Ni2 Ni1 180.0 1_556 . . 1_554 ?
Ce1 Ni1 Ni2 Ni1 -115.283(2) 1_556 . . 1_554 ?
Ce1 Ni1 Ni2 Ni1 64.717(2) 1_455 . . 1_554 ?
Ce1 Ni1 Ni2 Ni1 115.3 1_456 . . 1_554 ?
Ce1 Ni1 Ni2 Ni1 -64.7 . . . 1_554 ?
Ni1 Ni1 Ni2 Ni1 109.578(2) 3_655 . . 4_655 ?
Ni1 Ni1 Ni2 Ni1 -70.422(2) 3_545 . . 4_655 ?
Ni1 Ni1 Ni2 Ni1 180.0 4_665 . . 4_655 ?
Ni2 Ni1 Ni2 Ni1 144.789(2) 13_656 . . 4_655 ?
Ni2 Ni1 Ni2 Ni1 -35.211(1) 1_556 . . 4_655 ?
Ce1 Ni1 Ni2 Ni1 29.5 1_556 . . 4_655 ?
Ce1 Ni1 Ni2 Ni1 -150.5 1_455 . . 4_655 ?
Ce1 Ni1 Ni2 Ni1 -99.928(2) 1_456 . . 4_655 ?
Ce1 Ni1 Ni2 Ni1 80.072(2) . . . 4_655 ?
Ni1 Ni1 Ni2 Ni1 29.5 3_655 . . 4_654 ?
Ni1 Ni1 Ni2 Ni1 -150.5 3_545 . . 4_654 ?
Ni1 Ni1 Ni2 Ni1 99.928(2) 4_665 . . 4_654 ?
Ni1 Ni1 Ni2 Ni1 -80.072(2) 4_655 . . 4_654 ?
Ni2 Ni1 Ni2 Ni1 64.7 13_656 . . 4_654 ?
Ni2 Ni1 Ni2 Ni1 -115.3 1_556 . . 4_654 ?
Ce1 Ni1 Ni2 Ni1 -50.566(2) 1_556 . . 4_654 ?
Ce1 Ni1 Ni2 Ni1 129.434(2) 1_455 . . 4_654 ?
Ce1 Ni1 Ni2 Ni1 180.0 1_456 . . 4_654 ?
Ce1 Ni1 Ni2 Ni1 0.0 . . . 4_654 ?
Ni1 Ni1 Ni2 Ni2 -35.2 3_655 . . 13_656 ?
Ni1 Ni1 Ni2 Ni2 144.789(1) 3_545 . . 13_656 ?
Ni1 Ni1 Ni2 Ni2 35.211(1) 4_665 . . 13_656 ?
Ni1 Ni1 Ni2 Ni2 -144.789(2) 4_655 . . 13_656 ?
Ni2 Ni1 Ni2 Ni2 180.0 1_556 . . 13_656 ?
Ce1 Ni1 Ni2 Ni2 -115.283(2) 1_556 . . 13_656 ?
Ce1 Ni1 Ni2 Ni2 64.717(2) 1_455 . . 13_656 ?
Ce1 Ni1 Ni2 Ni2 115.3 1_456 . . 13_656 ?
Ce1 Ni1 Ni2 Ni2 -64.7 . . . 13_656 ?
Ni1 Ni1 Ni2 Ni2 -150.5 3_655 . . 13_546 ?
Ni1 Ni1 Ni2 Ni2 29.5 3_545 . . 13_546 ?
Ni1 Ni1 Ni2 Ni2 -80.072(2) 4_665 . . 13_546 ?
Ni1 Ni1 Ni2 Ni2 99.928(2) 4_655 . . 13_546 ?
Ni2 Ni1 Ni2 Ni2 -115.3 13_656 . . 13_546 ?
Ni2 Ni1 Ni2 Ni2 64.7 1_556 . . 13_546 ?
Ce1 Ni1 Ni2 Ni2 129.434(2) 1_556 . . 13_546 ?
Ce1 Ni1 Ni2 Ni2 -50.566(2) 1_455 . . 13_546 ?
Ce1 Ni1 Ni2 Ni2 0.0 1_456 . . 13_546 ?
Ce1 Ni1 Ni2 Ni2 180.0 . . . 13_546 ?
Ni1 Ni1 Ni2 Ce1 -99.928(3) 3_655 . . 1_455 ?
Ni1 Ni1 Ni2 Ce1 80.072(3) 3_545 . . 1_455 ?
Ni1 Ni1 Ni2 Ce1 -29.5 4_665 . . 1_455 ?
Ni1 Ni1 Ni2 Ce1 150.5 4_655 . . 1_455 ?
Ni2 Ni1 Ni2 Ce1 -64.717(2) 13_656 . . 1_455 ?
Ni2 Ni1 Ni2 Ce1 115.283(2) 1_556 . . 1_455 ?
Ce1 Ni1 Ni2 Ce1 180.0 1_556 . . 1_455 ?
Ce1 Ni1 Ni2 Ce1 50.566(2) 1_456 . . 1_455 ?
Ce1 Ni1 Ni2 Ce1 -129.434(2) . . . 1_455 ?
Ni1 Ni1 Ni2 Ce1 144.8 3_655 . . 1_445 ?
Ni1 Ni1 Ni2 Ce1 -35.2 3_545 . . 1_445 ?
Ni1 Ni1 Ni2 Ce1 -144.789(2) 4_665 . . 1_445 ?
Ni1 Ni1 Ni2 Ce1 35.211(1) 4_655 . . 1_445 ?
Ni2 Ni1 Ni2 Ce1 180.0 13_656 . . 1_445 ?
Ni2 Ni1 Ni2 Ce1 0.0 1_556 . . 1_445 ?
Ce1 Ni1 Ni2 Ce1 64.717(2) 1_556 . . 1_445 ?
Ce1 Ni1 Ni2 Ce1 -115.283(2) 1_455 . . 1_445 ?
Ce1 Ni1 Ni2 Ce1 -64.7 1_456 . . 1_445 ?
Ce1 Ni1 Ni2 Ce1 115.3 . . . 1_445 ?
Ni1 Ni1 Ni2 Ce1 29.5 3_655 . . . ?
Ni1 Ni1 Ni2 Ce1 -150.5 3_545 . . . ?
Ni1 Ni1 Ni2 Ce1 99.928(2) 4_665 . . . ?
Ni1 Ni1 Ni2 Ce1 -80.072(2) 4_655 . . . ?
Ni2 Ni1 Ni2 Ce1 64.7 13_656 . . . ?
Ni2 Ni1 Ni2 Ce1 -115.3 1_556 . . . ?
Ce1 Ni1 Ni2 Ce1 -50.566(2) 1_556 . . . ?
Ce1 Ni1 Ni2 Ce1 129.434(2) 1_455 . . . ?
Ce1 Ni1 Ni2 Ce1 180.0 1_456 . . . ?
Ni1 Ni1 Ni2 Ni2 80.072(3) 3_655 . . 13_646 ?
Ni1 Ni1 Ni2 Ni2 -99.928(3) 3_545 . . 13_646 ?
Ni1 Ni1 Ni2 Ni2 150.5 4_665 . . 13_646 ?
Ni1 Ni1 Ni2 Ni2 -29.5 4_655 . . 13_646 ?
Ni2 Ni1 Ni2 Ni2 115.283(2) 13_656 . . 13_646 ?
Ni2 Ni1 Ni2 Ni2 -64.717(2) 1_556 . . 13_646 ?
Ce1 Ni1 Ni2 Ni2 0.0 1_556 . . 13_646 ?
Ce1 Ni1 Ni2 Ni2 180.0 1_455 . . 13_646 ?
Ce1 Ni1 Ni2 Ni2 -129.434(2) 1_456 . . 13_646 ?
Ce1 Ni1 Ni2 Ni2 50.566(2) . . . 13_646 ?
Mn2 Ce1 Ni2 Ni1 90.0 1_665 . . 3_544 ?
Ni2 Ce1 Ni2 Ni1 90.0 1_665 . . 3_544 ?
Mn2 Ce1 Ni2 Ni1 121.330(1) 1_655 . . . ?
Ni2 Ce1 Ni2 Ni1 121.330(1) 1_655 . . . ?
Mn2 Ce1 Ni2 Ni1 121.330(1) 13_646 . . . ?
Mn2 Ce1 Ni2 Ni1 -58.670(1) 1_665 . . . ?
Ni2 Ce1 Ni2 Ni1 121.330(1) 13_646 . . . ?
Ni2 Ce1 Ni2 Ni1 -58.670(1) 1_665 . . . ?
Mn2 Ce1 Ni2 Ni1 90.0 1_655 . . 3_545 ?
Ni2 Ce1 Ni2 Ni1 90.0 1_655 . . 3_545 ?
Mn2 Ce1 Ni2 Ni1 90.0 13_646 . . 3_545 ?
Mn2 Ce1 Ni2 Ni1 -90.0 1_665 . . 3_545 ?
Ni2 Ce1 Ni2 Ni1 90.0 13_646 . . 3_545 ?
Ni2 Ce1 Ni2 Ni1 -90.0 1_665 . . 3_545 ?
Mn2 Ce1 Ni2 Ni1 58.670(1) 1_665 . . 1_554 ?
Ni2 Ce1 Ni2 Ni1 58.670(1) 1_665 . . 1_554 ?
Mn2 Ce1 Ni2 Ni1 58.670(1) 1_655 . . 4_655 ?
Ni2 Ce1 Ni2 Ni1 58.670(1) 1_655 . . 4_655 ?
Mn2 Ce1 Ni2 Ni1 58.670(1) 13_646 . . 4_655 ?
Mn2 Ce1 Ni2 Ni1 -121.330(1) 1_665 . . 4_655 ?
Ni2 Ce1 Ni2 Ni1 -121.330(1) 1_665 . . 4_655 ?
Mn2 Ce1 Ni2 Ni1 -58.670(1) 1_655 . . 4_654 ?
Mn2 Ce1 Ni2 Ni1 -58.670(1) 13_646 . . 4_654 ?
Mn2 Ce1 Ni2 Ni1 121.330(1) 1_665 . . 4_654 ?
Ni2 Ce1 Ni2 Ni1 121.330(1) 1_665 . . 4_654 ?
Ni2 Ce1 Ni2 Ni2 180.0 1_655 . . 13_656 ?
Ni2 Ce1 Ni2 Ni2 180.0 13_646 . . 13_656 ?
Mn2 Ce1 Ni2 Ce1 0.0 1_665 . . 1_455 ?
Ni2 Ce1 Ni2 Ce1 0.0 1_665 . . 1_455 ?
Mn2 Ce1 Ni2 Ce1 0.0 1_655 . . 1_445 ?
Ni2 Ce1 Ni2 Ce1 0.0 1_655 . . 1_445 ?
Mn2 Ce1 Ni2 Ce1 0.0 13_646 . . 1_445 ?
Mn2 Ce1 Ni2 Ce1 180.0 1_665 . . 1_445 ?
Ni2 Ce1 Ni2 Ce1 0.0 13_646 . . 1_445 ?
Ni2 Ce1 Ni2 Ce1 180.0 1_665 . . 1_445 ?
Mn2 Ce1 Ni2 Ni2 0.0 1_655 . . 13_646 ?
Ni2 Ce1 Ni2 Ni2 0.0 1_655 . . 13_646 ?
Mn2 Ce1 Ni2 Ni2 0.0 13_646 . . 13_646 ?
Mn2 Ce1 Ni2 Ni2 180.0 1_665 . . 13_646 ?
Ni2 Ce1 Ni2 Ni2 180.0 1_665 . . 13_646 ?
