# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mnf1
_database_code_depnum_ccdc_archive 'CCDC 1458711'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Tri gadolinium di nickel'
_chemical_name_common            ?
_chemical_melting_point          988
_chemical_formula_moiety         ?
_chemical_formula_sum            'Gd3 Ni2'
_chemical_formula_weight         589.17

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.445(3)
_cell_length_b                   3.7270(7)
_cell_length_c                   9.6460(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.44(3)
_cell_angle_gamma                90.00
_cell_volume                     463.60(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      26.66

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            'metallic shiny'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    8.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    50.078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.09
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            900
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         26.66
_reflns_number_total             527
_reflns_number_gt                400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         527
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.36797(9) 0.0000 0.00179(11) 0.0145(3) Uani 1 2 d S . .
Gd2 Gd 0.35598(9) 0.0000 -0.37046(12) 0.0152(3) Uani 1 2 d S . .
Gd3 Gd 0.40290(10) -0.5000 0.32720(12) 0.0155(3) Uani 1 2 d S . .
Ni4 Ni 0.5358(3) -0.5000 0.1432(3) 0.0193(6) Uani 1 2 d S . .
Ni5 Ni 0.2423(3) 0.0000 0.2268(3) 0.0204(7) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Gd1 Ni4 2.851(3) 5_655 ?
Gd1 Ni4 2.851(3) 5_645 ?
Gd1 Ni5 2.946(3) 7_545 ?
Gd1 Ni5 2.946(3) 7 ?
Gd1 Ni4 2.947(3) 1_565 ?
Gd1 Ni4 2.947(3) . ?
Gd1 Ni5 3.105(3) . ?
Gd1 Gd2 3.5484(16) . ?
Gd1 Gd1 3.560(3) 5_655 ?
Gd1 Gd3 3.5654(14) 1_565 ?
Gd1 Gd3 3.5654(14) . ?
Gd1 Gd1 3.671(2) 7_545 ?
Gd2 Ni5 2.860(3) 7 ?
Gd2 Ni5 2.860(3) 7_545 ?
Gd2 Ni4 2.931(3) 5_655 ?
Gd2 Ni4 2.931(3) 5_645 ?
Gd2 Gd3 3.621(2) 7_545 ?
Gd2 Gd3 3.6593(17) 5_655 ?
Gd2 Gd3 3.6593(17) 5_645 ?
Gd2 Gd3 3.6629(14) 1_554 ?
Gd2 Gd3 3.6629(14) 1_564 ?
Gd2 Gd2 3.716(2) 7_544 ?
Gd2 Gd2 3.716(2) 7_554 ?
Gd3 Ni5 2.809(3) 1_545 ?
Gd3 Ni5 2.809(3) . ?
Gd3 Ni4 2.853(3) . ?
Gd3 Gd1 3.5654(14) 1_545 ?
Gd3 Gd3 3.606(3) 5_646 ?
Gd3 Gd2 3.621(2) 7_545 ?
Gd3 Gd2 3.6593(17) 5_655 ?
Gd3 Gd2 3.6593(17) 5_645 ?
Gd3 Gd2 3.6629(14) 1_556 ?
Gd3 Gd2 3.6629(14) 1_546 ?
Gd3 Gd3 3.7270(7) 1_565 ?
Ni4 Ni4 2.655(6) 5_645 ?
Ni4 Ni5 2.663(4) 3_545 ?
Ni4 Gd1 2.851(3) 5_655 ?
Ni4 Gd1 2.851(3) 5_645 ?
Ni4 Gd2 2.931(3) 5_655 ?
Ni4 Gd2 2.931(3) 5_645 ?
Ni4 Gd1 2.947(3) 1_545 ?
Ni5 Ni4 2.663(4) 3_455 ?
Ni5 Gd3 2.809(3) 1_565 ?
Ni5 Gd2 2.860(3) 7 ?
Ni5 Gd2 2.860(3) 7_545 ?
Ni5 Gd1 2.946(3) 7_545 ?
Ni5 Gd1 2.946(3) 7 ?

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
Ni4 Gd1 Ni4 81.65(9) 5_655 5_645 ?
Ni4 Gd1 Ni5 104.40(9) 5_655 7_545 ?
Ni4 Gd1 Ni5 54.67(8) 5_645 7_545 ?
Ni4 Gd1 Ni5 54.67(8) 5_655 7 ?
Ni4 Gd1 Ni5 104.40(9) 5_645 7 ?
Ni5 Gd1 Ni5 78.46(9) 7_545 7 ?
Ni4 Gd1 Ni4 54.49(10) 5_655 1_565 ?
Ni4 Gd1 Ni4 104.24(6) 5_645 1_565 ?
Ni5 Gd1 Ni4 154.64(9) 7_545 1_565 ?
Ni5 Gd1 Ni4 95.95(7) 7 1_565 ?
Ni4 Gd1 Ni4 104.24(6) 5_655 . ?
Ni4 Gd1 Ni4 54.49(10) 5_645 . ?
Ni5 Gd1 Ni4 95.95(7) 7_545 . ?
Ni5 Gd1 Ni4 154.64(9) 7 . ?
Ni4 Gd1 Ni4 78.46(9) 1_565 . ?
Ni4 Gd1 Ni5 139.04(4) 5_655 . ?
Ni4 Gd1 Ni5 139.04(4) 5_645 . ?
Ni5 Gd1 Ni5 105.36(8) 7_545 . ?
Ni5 Gd1 Ni5 105.36(8) 7 . ?
Ni4 Gd1 Ni5 99.98(8) 1_565 . ?
Ni4 Gd1 Ni5 99.98(8) . . ?
Ni4 Gd1 Gd2 53.17(6) 5_655 . ?
Ni4 Gd1 Gd2 53.17(6) 5_645 . ?
Ni5 Gd1 Gd2 51.23(6) 7_545 . ?
Ni5 Gd1 Gd2 51.23(6) 7 . ?
Ni4 Gd1 Gd2 106.13(7) 1_565 . ?
Ni4 Gd1 Gd2 106.13(7) . . ?
Ni5 Gd1 Gd2 146.04(7) . . ?
Ni4 Gd1 Gd1 53.34(6) 5_655 5_655 ?
Ni4 Gd1 Gd1 53.34(6) 5_645 5_655 ?
Ni5 Gd1 Gd1 106.55(7) 7_545 5_655 ?
Ni5 Gd1 Gd1 106.55(7) 7 5_655 ?
Ni4 Gd1 Gd1 50.90(6) 1_565 5_655 ?
Ni4 Gd1 Gd1 50.90(6) . 5_655 ?
Ni5 Gd1 Gd1 138.43(8) . 5_655 ?
Gd2 Gd1 Gd1 75.53(5) . 5_655 ?
Ni4 Gd1 Gd3 97.19(5) 5_655 1_565 ?
Ni4 Gd1 Gd3 143.96(8) 5_645 1_565 ?
Ni5 Gd1 Gd3 154.46(8) 7_545 1_565 ?
Ni5 Gd1 Gd3 103.96(5) 7 1_565 ?
Ni4 Gd1 Gd3 50.89(7) 1_565 1_565 ?
Ni4 Gd1 Gd3 91.73(6) . 1_565 ?
Ni5 Gd1 Gd3 49.21(5) . 1_565 ?
Gd2 Gd1 Gd3 147.976(16) . 1_565 ?
Gd1 Gd1 Gd3 97.20(5) 5_655 1_565 ?
Ni4 Gd1 Gd3 143.96(8) 5_655 . ?
Ni4 Gd1 Gd3 97.19(5) 5_645 . ?
Ni5 Gd1 Gd3 103.96(5) 7_545 . ?
Ni5 Gd1 Gd3 154.46(8) 7 . ?
Ni4 Gd1 Gd3 91.73(6) 1_565 . ?
Ni4 Gd1 Gd3 50.89(7) . . ?
Ni5 Gd1 Gd3 49.21(5) . . ?
Gd2 Gd1 Gd3 147.976(16) . . ?
Gd1 Gd1 Gd3 97.20(5) 5_655 . ?
Gd3 Gd1 Gd3 63.02(3) 1_565 . ?
Ni4 Gd1 Gd1 146.96(8) 5_655 7_545 ?
Ni4 Gd1 Gd1 100.05(6) 5_645 7_545 ?
Ni5 Gd1 Gd1 54.64(7) 7_545 7_545 ?
Ni5 Gd1 Gd1 93.64(7) 7 7_545 ?
Ni4 Gd1 Gd1 150.68(7) 1_565 7_545 ?
Ni4 Gd1 Gd1 103.29(5) . 7_545 ?
Ni5 Gd1 Gd1 50.71(6) . 7_545 ?
Gd2 Gd1 Gd1 101.47(5) . 7_545 ?
Gd1 Gd1 Gd1 149.47(2) 5_655 7_545 ?
Gd3 Gd1 Gd1 99.89(5) 1_565 7_545 ?
Gd3 Gd1 Gd1 68.97(4) . 7_545 ?
Ni5 Gd2 Ni5 81.33(9) 7 7_545 ?
Ni5 Gd2 Ni4 54.75(9) 7 5_655 ?
Ni5 Gd2 Ni4 104.56(9) 7_545 5_655 ?
Ni5 Gd2 Ni4 104.56(9) 7 5_645 ?
Ni5 Gd2 Ni4 54.75(9) 7_545 5_645 ?
Ni4 Gd2 Ni4 78.96(8) 5_655 5_645 ?
Ni5 Gd2 Gd1 53.44(6) 7 . ?
Ni5 Gd2 Gd1 53.44(6) 7_545 . ?
Ni4 Gd2 Gd1 51.12(6) 5_655 . ?
Ni4 Gd2 Gd1 51.12(6) 5_645 . ?
Ni5 Gd2 Gd3 49.68(6) 7 7_545 ?
Ni5 Gd2 Gd3 49.68(6) 7_545 7_545 ?
Ni4 Gd2 Gd3 101.75(7) 5_655 7_545 ?
Ni4 Gd2 Gd3 101.75(7) 5_645 7_545 ?
Gd1 Gd2 Gd3 69.71(4) . 7_545 ?
Ni5 Gd2 Gd3 97.41(6) 7 5_655 ?
Ni5 Gd2 Gd3 142.43(8) 7_545 5_655 ?
Ni4 Gd2 Gd3 49.81(7) 5_655 5_655 ?
Ni4 Gd2 Gd3 90.13(7) 5_645 5_655 ?
Gd1 Gd2 Gd3 95.71(4) . 5_655 ?
Gd3 Gd2 Gd3 146.75(2) 7_545 5_655 ?
Ni5 Gd2 Gd3 142.43(8) 7 5_645 ?
Ni5 Gd2 Gd3 97.41(6) 7_545 5_645 ?
Ni4 Gd2 Gd3 90.13(7) 5_655 5_645 ?
Ni4 Gd2 Gd3 49.81(7) 5_645 5_645 ?
Gd1 Gd2 Gd3 95.71(4) . 5_645 ?
Gd3 Gd2 Gd3 146.75(2) 7_545 5_645 ?
Gd3 Gd2 Gd3 61.23(3) 5_655 5_645 ?
Ni5 Gd2 Gd3 157.64(7) 7 1_554 ?
Ni5 Gd2 Gd3 105.17(5) 7_545 1_554 ?
Ni4 Gd2 Gd3 139.30(8) 5_655 1_554 ?
Ni4 Gd2 Gd3 96.38(5) 5_645 1_554 ?
Gd1 Gd2 Gd3 146.82(2) . 1_554 ?
Gd3 Gd2 Gd3 118.65(4) 7_545 1_554 ?
Gd3 Gd2 Gd3 90.19(4) 5_655 1_554 ?
Gd3 Gd2 Gd3 59.01(4) 5_645 1_554 ?
Ni5 Gd2 Gd3 105.17(5) 7 1_564 ?
Ni5 Gd2 Gd3 157.64(7) 7_545 1_564 ?
Ni4 Gd2 Gd3 96.38(5) 5_655 1_564 ?
Ni4 Gd2 Gd3 139.30(8) 5_645 1_564 ?
Gd1 Gd2 Gd3 146.82(2) . 1_564 ?
Gd3 Gd2 Gd3 118.65(4) 7_545 1_564 ?
Gd3 Gd2 Gd3 59.01(4) 5_655 1_564 ?
Gd3 Gd2 Gd3 90.19(4) 5_645 1_564 ?
Gd3 Gd2 Gd3 61.16(3) 1_554 1_564 ?
Ni5 Gd2 Gd2 106.32(8) 7 7_544 ?
Ni5 Gd2 Gd2 68.13(7) 7_545 7_544 ?
Ni4 Gd2 Gd2 161.04(8) 5_655 7_544 ?
Ni4 Gd2 Gd2 107.94(5) 5_645 7_544 ?
Gd1 Gd2 Gd2 119.15(5) . 7_544 ?
Gd3 Gd2 Gd2 59.88(4) 7_545 7_544 ?
Gd3 Gd2 Gd2 144.90(5) 5_655 7_544 ?
Gd3 Gd2 Gd2 107.90(3) 5_645 7_544 ?
Gd3 Gd2 Gd2 58.77(3) 1_554 7_544 ?
Gd3 Gd2 Gd2 89.53(4) 1_564 7_544 ?
Ni5 Gd2 Gd2 68.13(7) 7 7_554 ?
Ni5 Gd2 Gd2 106.32(8) 7_545 7_554 ?
Ni4 Gd2 Gd2 107.94(5) 5_655 7_554 ?
Ni4 Gd2 Gd2 161.04(8) 5_645 7_554 ?
Gd1 Gd2 Gd2 119.15(5) . 7_554 ?
Gd3 Gd2 Gd2 59.88(4) 7_545 7_554 ?
Gd3 Gd2 Gd2 107.90(3) 5_655 7_554 ?
Gd3 Gd2 Gd2 144.90(5) 5_645 7_554 ?
Gd3 Gd2 Gd2 89.53(4) 1_554 7_554 ?
Gd3 Gd2 Gd2 58.77(3) 1_564 7_554 ?
Gd2 Gd2 Gd2 60.20(4) 7_544 7_554 ?
Ni5 Gd3 Ni5 83.13(10) 1_545 . ?
Ni5 Gd3 Ni4 109.94(8) 1_545 . ?
Ni5 Gd3 Ni4 109.94(8) . . ?
Ni5 Gd3 Gd1 56.82(7) 1_545 1_545 ?
Ni5 Gd3 Gd1 98.41(7) . 1_545 ?
Ni4 Gd3 Gd1 53.26(5) . 1_545 ?
Ni5 Gd3 Gd1 98.41(7) 1_545 . ?
Ni5 Gd3 Gd1 56.82(7) . . ?
Ni4 Gd3 Gd1 53.26(5) . . ?
Gd1 Gd3 Gd1 63.02(3) 1_545 . ?
Ni5 Gd3 Gd3 127.13(7) 1_545 5_646 ?
Ni5 Gd3 Gd3 127.13(7) . 5_646 ?
Ni4 Gd3 Gd3 99.10(8) . 5_646 ?
Gd1 Gd3 Gd3 133.98(4) 1_545 5_646 ?
Gd1 Gd3 Gd3 133.98(4) . 5_646 ?
Ni5 Gd3 Gd2 50.92(6) 1_545 7_545 ?
Ni5 Gd3 Gd2 50.92(6) . 7_545 ?
Ni4 Gd3 Gd2 149.71(8) . 7_545 ?
Gd1 Gd3 Gd2 102.13(4) 1_545 7_545 ?
Gd1 Gd3 Gd2 102.13(4) . 7_545 ?
Gd3 Gd3 Gd2 111.20(5) 5_646 7_545 ?
Ni5 Gd3 Gd2 161.25(7) 1_545 5_655 ?
Ni5 Gd3 Gd2 105.73(5) . 5_655 ?
Ni4 Gd3 Gd2 51.71(6) . 5_655 ?
Gd1 Gd3 Gd2 104.97(4) 1_545 5_655 ?
Gd1 Gd3 Gd2 74.09(4) . 5_655 ?
Gd3 Gd3 Gd2 60.55(4) 5_646 5_655 ?
Gd2 Gd3 Gd2 146.75(2) 7_545 5_655 ?
Ni5 Gd3 Gd2 105.73(5) 1_545 5_645 ?
Ni5 Gd3 Gd2 161.25(7) . 5_645 ?
Ni4 Gd3 Gd2 51.71(6) . 5_645 ?
Gd1 Gd3 Gd2 74.09(4) 1_545 5_645 ?
Gd1 Gd3 Gd2 104.97(4) . 5_645 ?
Gd3 Gd3 Gd2 60.55(4) 5_646 5_645 ?
Gd2 Gd3 Gd2 146.75(2) 7_545 5_645 ?
Gd2 Gd3 Gd2 61.23(3) 5_655 5_645 ?
Ni5 Gd3 Gd2 108.87(7) 1_545 1_556 ?
Ni5 Gd3 Gd2 69.41(7) . 1_556 ?
Ni4 Gd3 Gd2 140.78(5) . 1_556 ?
Gd1 Gd3 Gd2 163.22(5) 1_545 1_556 ?
Gd1 Gd3 Gd2 115.19(2) . 1_556 ?
Gd3 Gd3 Gd2 60.45(3) 5_646 1_556 ?
Gd2 Gd3 Gd2 61.35(4) 7_545 1_556 ?
Gd2 Gd3 Gd2 89.81(4) 5_655 1_556 ?
Gd2 Gd3 Gd2 120.99(4) 5_645 1_556 ?
Ni5 Gd3 Gd2 69.41(7) 1_545 1_546 ?
Ni5 Gd3 Gd2 108.87(7) . 1_546 ?
Ni4 Gd3 Gd2 140.78(5) . 1_546 ?
Gd1 Gd3 Gd2 115.19(2) 1_545 1_546 ?
Gd1 Gd3 Gd2 163.22(5) . 1_546 ?
Gd3 Gd3 Gd2 60.45(3) 5_646 1_546 ?
Gd2 Gd3 Gd2 61.35(4) 7_545 1_546 ?
Gd2 Gd3 Gd2 120.99(4) 5_655 1_546 ?
Gd2 Gd3 Gd2 89.81(4) 5_645 1_546 ?
Gd2 Gd3 Gd2 61.16(3) 1_556 1_546 ?
Ni5 Gd3 Gd3 131.57(5) 1_545 1_565 ?
Ni5 Gd3 Gd3 48.43(5) . 1_565 ?
Ni4 Gd3 Gd3 90.0 . 1_565 ?
Gd1 Gd3 Gd3 121.511(15) 1_545 1_565 ?
Gd1 Gd3 Gd3 58.489(15) . 1_565 ?
Gd3 Gd3 Gd3 90.0 5_646 1_565 ?
Gd2 Gd3 Gd3 90.0 7_545 1_565 ?
Gd2 Gd3 Gd3 59.386(16) 5_655 1_565 ?
Gd2 Gd3 Gd3 120.614(16) 5_645 1_565 ?
Gd2 Gd3 Gd3 59.420(14) 1_556 1_565 ?
Gd2 Gd3 Gd3 120.580(14) 1_546 1_565 ?
Ni4 Ni4 Ni5 110.79(19) 5_645 3_545 ?
Ni4 Ni4 Gd1 64.60(10) 5_645 5_655 ?
Ni5 Ni4 Gd1 64.50(8) 3_545 5_655 ?
Ni4 Ni4 Gd1 64.60(10) 5_645 5_645 ?
Ni5 Ni4 Gd1 64.50(8) 3_545 5_645 ?
Gd1 Ni4 Gd1 81.65(9) 5_655 5_645 ?
Ni4 Ni4 Gd3 122.73(19) 5_645 . ?
Ni5 Ni4 Gd3 126.48(13) 3_545 . ?
Gd1 Ni4 Gd3 139.14(5) 5_655 . ?
Gd1 Ni4 Gd3 139.14(5) 5_645 . ?
Ni4 Ni4 Gd2 137.32(8) 5_645 5_655 ?
Ni5 Ni4 Gd2 61.26(8) 3_545 5_655 ?
Gd1 Ni4 Gd2 75.71(6) 5_655 5_655 ?
Gd1 Ni4 Gd2 125.76(12) 5_645 5_655 ?
Gd3 Ni4 Gd2 78.48(7) . 5_655 ?
Ni4 Ni4 Gd2 137.32(8) 5_645 5_645 ?
Ni5 Ni4 Gd2 61.26(8) 3_545 5_645 ?
Gd1 Ni4 Gd2 125.76(12) 5_655 5_645 ?
Gd1 Ni4 Gd2 75.71(6) 5_645 5_645 ?
Gd3 Ni4 Gd2 78.48(7) . 5_645 ?
Gd2 Ni4 Gd2 78.96(8) 5_655 5_645 ?
Ni4 Ni4 Gd1 60.91(10) 5_645 1_545 ?
Ni5 Ni4 Gd1 137.42(6) 3_545 1_545 ?
Gd1 Ni4 Gd1 125.51(10) 5_655 1_545 ?
Gd1 Ni4 Gd1 75.76(6) 5_645 1_545 ?
Gd3 Ni4 Gd1 75.85(8) . 1_545 ?
Gd2 Ni4 Gd1 154.33(12) 5_655 1_545 ?
Gd2 Ni4 Gd1 95.57(5) 5_645 1_545 ?
Ni4 Ni4 Gd1 60.91(10) 5_645 . ?
Ni5 Ni4 Gd1 137.42(6) 3_545 . ?
Gd1 Ni4 Gd1 75.76(6) 5_655 . ?
Gd1 Ni4 Gd1 125.51(10) 5_645 . ?
Gd3 Ni4 Gd1 75.85(8) . . ?
Gd2 Ni4 Gd1 95.57(5) 5_655 . ?
Gd2 Ni4 Gd1 154.33(12) 5_645 . ?
Gd1 Ni4 Gd1 78.46(9) 1_545 . ?
Ni4 Ni5 Gd3 137.58(5) 3_455 1_565 ?
Ni4 Ni5 Gd3 137.58(5) 3_455 . ?
Gd3 Ni5 Gd3 83.13(10) 1_565 . ?
Ni4 Ni5 Gd2 63.99(8) 3_455 7 ?
Gd3 Ni5 Gd2 79.40(5) 1_565 7 ?
Gd3 Ni5 Gd2 132.91(12) . 7 ?
Ni4 Ni5 Gd2 63.99(8) 3_455 7_545 ?
Gd3 Ni5 Gd2 132.91(12) 1_565 7_545 ?
Gd3 Ni5 Gd2 79.40(5) . 7_545 ?
Gd2 Ni5 Gd2 81.33(9) 7 7_545 ?
Ni4 Ni5 Gd1 60.83(8) 3_455 7_545 ?
Gd3 Ni5 Gd1 148.51(13) 1_565 7_545 ?
Gd3 Ni5 Gd1 90.77(5) . 7_545 ?
Gd2 Ni5 Gd1 124.82(12) 7 7_545 ?
Gd2 Ni5 Gd1 75.33(6) 7_545 7_545 ?
Ni4 Ni5 Gd1 60.83(8) 3_455 7 ?
Gd3 Ni5 Gd1 90.77(5) 1_565 7 ?
Gd3 Ni5 Gd1 148.51(13) . 7 ?
Gd2 Ni5 Gd1 75.33(6) 7 7 ?
Gd2 Ni5 Gd1 124.82(12) 7_545 7 ?
Gd1 Ni5 Gd1 78.46(9) 7_545 7 ?
Ni4 Ni5 Gd1 121.02(13) 3_455 . ?
Gd3 Ni5 Gd1 73.97(8) 1_565 . ?
Gd3 Ni5 Gd1 73.97(8) . . ?
Gd2 Ni5 Gd1 139.15(5) 7 . ?
Gd2 Ni5 Gd1 139.15(5) 7_545 . ?
Gd1 Ni5 Gd1 74.64(8) 7_545 . ?
Gd1 Ni5 Gd1 74.64(8) 7 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.66
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.925
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.416
_exptl_crystal_recrystallization_method 'Peritectic formation'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gd612_0m
_database_code_depnum_ccdc_archive 'CCDC 1458712'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Tri gadolinium cobalt nickel'
_chemical_name_common            ?
_chemical_melting_point          975
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co Gd3 Ni'
_chemical_formula_weight         589.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.407(2)
_cell_length_b                   3.8118(7)
_cell_length_c                   9.5351(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.079(10)
_cell_angle_gamma                90.00
_cell_volume                     460.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    597
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.5

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            metallic-shiny
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    8.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    49.927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1659
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             597
_reflns_number_gt                536
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+51.5826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         597
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.36691(8) 0.0000 0.00087(12) 0.0106(4) Uani 1 2 d S . .
Gd2 Gd 0.36179(8) 0.0000 -0.37397(13) 0.0115(4) Uani 1 2 d S . .
Gd3 Gd 0.10373(9) 0.0000 -0.32270(13) 0.0118(4) Uani 1 2 d S . .
CO4 Ni 0.5354(3) -0.5000 0.1425(4) 0.0173(7) Uani 1 2 d S . .
Co5 Co 0.2378(2) 0.0000 0.2371(4) 0.0161(7) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Gd1 CO4 2.896(3) 5_645 ?
Gd1 CO4 2.896(3) 5_655 ?
Gd1 CO4 2.926(3) . ?
Gd1 CO4 2.926(3) 1_565 ?
Gd1 Co5 2.944(3) 7_545 ?
Gd1 Co5 2.944(3) 7 ?
Gd1 Co5 3.259(4) . ?
Gd1 Gd3 3.5235(15) 7 ?
Gd1 Gd3 3.5235(15) 7_545 ?
Gd1 Gd2 3.5522(18) . ?
Gd1 Gd1 3.574(2) 5_655 ?
Gd1 Gd1 3.6642(18) 7_545 ?
Gd2 Co5 2.874(3) 7 ?
Gd2 Co5 2.874(3) 7_545 ?
Gd2 CO4 2.901(3) 5_655 ?
Gd2 CO4 2.901(3) 5_645 ?
Gd2 Co5 3.534(4) 1_554 ?
Gd2 Gd3 3.6174(15) 7_544 ?
Gd2 Gd3 3.6174(15) 7_554 ?
Gd2 Gd3 3.6489(16) . ?
Gd2 Gd3 3.6545(14) 3 ?
Gd2 Gd3 3.6545(14) 3_545 ?
Gd2 Gd2 3.6993(19) 7_544 ?
Gd3 Co5 2.771(2) 7 ?
Gd3 Co5 2.771(2) 7_545 ?
Gd3 CO4 2.920(4) 7_545 ?
Gd3 Gd1 3.5235(15) 7 ?
Gd3 Gd1 3.5235(15) 7_545 ?
Gd3 Gd3 3.608(2) 5_554 ?
Gd3 Gd2 3.6174(15) 7_544 ?
Gd3 Gd2 3.6174(15) 7_554 ?
Gd3 Gd2 3.6545(14) 3_445 ?
Gd3 Gd2 3.6545(14) 3_455 ?
Gd3 Gd3 3.8118(7) 1_545 ?
CO4 Co5 2.565(5) 3_545 ?
CO4 CO4 2.569(7) 5_645 ?
CO4 Gd1 2.896(3) 5_645 ?
CO4 Gd1 2.896(3) 5_655 ?
CO4 Gd2 2.901(3) 5_655 ?
CO4 Gd2 2.901(3) 5_645 ?
CO4 Gd3 2.920(4) 7_545 ?
CO4 Gd1 2.926(3) 1_545 ?
Co5 CO4 2.565(5) 3_455 ?
Co5 Gd3 2.771(2) 7 ?
Co5 Gd3 2.771(2) 7_545 ?
Co5 Gd2 2.874(3) 7 ?
Co5 Gd2 2.874(3) 7_545 ?
Co5 Gd1 2.944(3) 7_545 ?
Co5 Gd1 2.944(3) 7 ?
Co5 Gd2 3.534(4) 1_556 ?

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
CO4 Gd1 CO4 82.31(9) 5_645 5_655 ?
CO4 Gd1 CO4 52.36(12) 5_645 . ?
CO4 Gd1 CO4 104.27(6) 5_655 . ?
CO4 Gd1 CO4 104.27(6) 5_645 1_565 ?
CO4 Gd1 CO4 52.36(12) 5_655 1_565 ?
CO4 Gd1 CO4 81.28(9) . 1_565 ?
CO4 Gd1 Co5 52.09(9) 5_645 7_545 ?
CO4 Gd1 Co5 103.74(9) 5_655 7_545 ?
CO4 Gd1 Co5 92.04(7) . 7_545 ?
CO4 Gd1 Co5 151.51(10) 1_565 7_545 ?
CO4 Gd1 Co5 103.74(9) 5_645 7 ?
CO4 Gd1 Co5 52.09(9) 5_655 7 ?
CO4 Gd1 Co5 151.51(10) . 7 ?
CO4 Gd1 Co5 92.05(7) 1_565 7 ?
Co5 Gd1 Co5 80.68(9) 7_545 7 ?
CO4 Gd1 Co5 138.65(5) 5_645 . ?
CO4 Gd1 Co5 138.65(5) 5_655 . ?
CO4 Gd1 Co5 100.68(8) . . ?
CO4 Gd1 Co5 100.68(8) 1_565 . ?
Co5 Gd1 Co5 107.78(8) 7_545 . ?
Co5 Gd1 Co5 107.78(8) 7 . ?
CO4 Gd1 Gd3 145.90(7) 5_645 7 ?
CO4 Gd1 Gd3 96.67(6) 5_655 7 ?
CO4 Gd1 Gd3 95.78(7) . 7 ?
CO4 Gd1 Gd3 52.86(7) 1_565 7 ?
Co5 Gd1 Gd3 155.60(8) 7_545 7 ?
Co5 Gd1 Gd3 102.14(5) 7 7 ?
Co5 Gd1 Gd3 48.04(5) . 7 ?
CO4 Gd1 Gd3 96.67(6) 5_645 7_545 ?
CO4 Gd1 Gd3 145.90(7) 5_655 7_545 ?
CO4 Gd1 Gd3 52.86(7) . 7_545 ?
CO4 Gd1 Gd3 95.78(7) 1_565 7_545 ?
Co5 Gd1 Gd3 102.14(5) 7_545 7_545 ?
Co5 Gd1 Gd3 155.60(8) 7 7_545 ?
Co5 Gd1 Gd3 48.04(5) . 7_545 ?
Gd3 Gd1 Gd3 65.49(3) 7 7_545 ?
CO4 Gd1 Gd2 52.27(6) 5_645 . ?
CO4 Gd1 Gd2 52.27(6) 5_655 . ?
CO4 Gd1 Gd2 102.85(7) . . ?
CO4 Gd1 Gd2 102.85(7) 1_565 . ?
Co5 Gd1 Gd2 51.47(6) 7_545 . ?
Co5 Gd1 Gd2 51.47(6) 7 . ?
Co5 Gd1 Gd2 148.82(7) . . ?
Gd3 Gd1 Gd2 146.743(18) 7 . ?
Gd3 Gd1 Gd2 146.743(18) 7_545 . ?
CO4 Gd1 Gd1 52.52(6) 5_645 5_655 ?
CO4 Gd1 Gd1 52.52(6) 5_655 5_655 ?
CO4 Gd1 Gd1 51.75(6) . 5_655 ?
CO4 Gd1 Gd1 51.75(6) 1_565 5_655 ?
Co5 Gd1 Gd1 102.81(7) 7_545 5_655 ?
Co5 Gd1 Gd1 102.81(7) 7 5_655 ?
Co5 Gd1 Gd1 139.46(8) . 5_655 ?
Gd3 Gd1 Gd1 100.17(4) 7 5_655 ?
Gd3 Gd1 Gd1 100.17(4) 7_545 5_655 ?
Gd2 Gd1 Gd1 71.72(4) . 5_655 ?
CO4 Gd1 Gd1 100.01(5) 5_645 7_545 ?
CO4 Gd1 Gd1 149.14(8) 5_655 7_545 ?
CO4 Gd1 Gd1 101.15(5) . 7_545 ?
CO4 Gd1 Gd1 150.57(8) 1_565 7_545 ?
Co5 Gd1 Gd1 57.87(7) 7_545 7_545 ?
Co5 Gd1 Gd1 98.14(7) 7 7_545 ?
Co5 Gd1 Gd1 49.92(5) . 7_545 ?
Gd3 Gd1 Gd1 97.88(5) 7 7_545 ?
Gd3 Gd1 Gd1 64.81(3) 7_545 7_545 ?
Gd2 Gd1 Gd1 105.09(4) . 7_545 ?
Gd1 Gd1 Gd1 148.654(18) 5_655 7_545 ?
Co5 Gd2 Co5 83.09(10) 7 7_545 ?
Co5 Gd2 CO4 52.73(9) 7 5_655 ?
Co5 Gd2 CO4 105.42(9) 7_545 5_655 ?
Co5 Gd2 CO4 105.42(9) 7 5_645 ?
Co5 Gd2 CO4 52.73(9) 7_545 5_645 ?
CO4 Gd2 CO4 82.14(9) 5_655 5_645 ?
Co5 Gd2 Co5 110.34(8) 7 1_554 ?
Co5 Gd2 Co5 110.34(8) 7_545 1_554 ?
CO4 Gd2 Co5 137.91(5) 5_655 1_554 ?
CO4 Gd2 Co5 137.91(5) 5_645 1_554 ?
Co5 Gd2 Gd1 53.28(7) 7 . ?
Co5 Gd2 Gd1 53.28(7) 7_545 . ?
CO4 Gd2 Gd1 52.15(6) 5_655 . ?
CO4 Gd2 Gd1 52.15(6) 5_645 . ?
Co5 Gd2 Gd1 154.65(7) 1_554 . ?
Co5 Gd2 Gd3 155.83(8) 7 7_544 ?
Co5 Gd2 Gd3 102.33(6) 7_545 7_544 ?
CO4 Gd2 Gd3 143.26(8) 5_655 7_544 ?
CO4 Gd2 Gd3 96.26(6) 5_645 7_544 ?
Co5 Gd2 Gd3 45.58(4) 1_554 7_544 ?
Gd1 Gd2 Gd3 147.032(18) . 7_544 ?
Co5 Gd2 Gd3 102.33(6) 7 7_554 ?
Co5 Gd2 Gd3 155.83(8) 7_545 7_554 ?
CO4 Gd2 Gd3 96.26(6) 5_655 7_554 ?
CO4 Gd2 Gd3 143.26(8) 5_645 7_554 ?
Co5 Gd2 Gd3 45.58(4) 1_554 7_554 ?
Gd1 Gd2 Gd3 147.032(18) . 7_554 ?
Gd3 Gd2 Gd3 63.59(3) 7_544 7_554 ?
Co5 Gd2 Gd3 48.51(5) 7 . ?
Co5 Gd2 Gd3 48.51(5) 7_545 . ?
CO4 Gd2 Gd3 97.68(7) 5_655 . ?
CO4 Gd2 Gd3 97.68(7) 5_645 . ?
Co5 Gd2 Gd3 89.96(6) 1_554 . ?
Gd1 Gd2 Gd3 64.69(3) . . ?
Gd3 Gd2 Gd3 118.79(3) 7_544 . ?
Gd3 Gd2 Gd3 118.79(3) 7_554 . ?
Co5 Gd2 Gd3 96.73(5) 7 3 ?
Co5 Gd2 Gd3 144.00(8) 7_545 3 ?
CO4 Gd2 Gd3 51.34(7) 5_655 3 ?
CO4 Gd2 Gd3 93.48(6) 5_645 3 ?
Co5 Gd2 Gd3 103.46(6) 1_554 3 ?
Gd1 Gd2 Gd3 98.11(3) . 3 ?
Gd3 Gd2 Gd3 92.40(3) 7_544 3 ?
Gd3 Gd2 Gd3 59.50(3) 7_554 3 ?
Gd3 Gd2 Gd3 145.19(2) . 3 ?
Co5 Gd2 Gd3 144.00(8) 7 3_545 ?
Co5 Gd2 Gd3 96.73(5) 7_545 3_545 ?
CO4 Gd2 Gd3 93.48(6) 5_655 3_545 ?
CO4 Gd2 Gd3 51.34(7) 5_645 3_545 ?
Co5 Gd2 Gd3 103.46(6) 1_554 3_545 ?
Gd1 Gd2 Gd3 98.11(3) . 3_545 ?
Gd3 Gd2 Gd3 59.50(3) 7_544 3_545 ?
Gd3 Gd2 Gd3 92.40(3) 7_554 3_545 ?
Gd3 Gd2 Gd3 145.19(2) . 3_545 ?
Gd3 Gd2 Gd3 62.87(3) 3 3_545 ?
Co5 Gd2 Gd2 103.81(7) 7 7_544 ?
Co5 Gd2 Gd2 63.59(7) 7_545 7_544 ?
CO4 Gd2 Gd2 156.27(8) 5_655 7_544 ?
CO4 Gd2 Gd2 103.80(5) 5_645 7_544 ?
Co5 Gd2 Gd2 46.75(5) 1_554 7_544 ?
Gd1 Gd2 Gd2 113.50(5) . 7_544 ?
Gd3 Gd2 Gd2 59.82(3) 7_544 7_544 ?
Gd3 Gd2 Gd2 92.30(4) 7_554 7_544 ?
Gd3 Gd2 Gd2 58.98(3) . 7_544 ?
Gd3 Gd2 Gd2 148.31(5) 3 7_544 ?
Gd3 Gd2 Gd2 108.27(3) 3_545 7_544 ?
Co5 Gd3 Co5 86.91(10) 7 7_545 ?
Co5 Gd3 CO4 113.72(9) 7 7_545 ?
Co5 Gd3 CO4 113.72(9) 7_545 7_545 ?
Co5 Gd3 Gd1 60.97(8) 7 7 ?
Co5 Gd3 Gd1 105.00(8) 7_545 7 ?
CO4 Gd3 Gd1 53.02(5) 7_545 7 ?
Co5 Gd3 Gd1 105.00(8) 7 7_545 ?
Co5 Gd3 Gd1 60.97(8) 7_545 7_545 ?
CO4 Gd3 Gd1 53.02(5) 7_545 7_545 ?
Gd1 Gd3 Gd1 65.49(3) 7 7_545 ?
Co5 Gd3 Gd3 123.92(7) 7 5_554 ?
Co5 Gd3 Gd3 123.92(7) 7_545 5_554 ?
CO4 Gd3 Gd3 96.11(8) 7_545 5_554 ?
Gd1 Gd3 Gd3 130.43(4) 7 5_554 ?
Gd1 Gd3 Gd3 130.43(4) 7_545 5_554 ?
Co5 Gd3 Gd2 108.17(8) 7 7_544 ?
Co5 Gd3 Gd2 65.62(8) 7_545 7_544 ?
CO4 Gd3 Gd2 138.04(5) 7_545 7_544 ?
Gd1 Gd3 Gd2 166.97(4) 7 7_544 ?
Gd1 Gd3 Gd2 113.85(2) 7_545 7_544 ?
Gd3 Gd3 Gd2 60.76(3) 5_554 7_544 ?
Co5 Gd3 Gd2 65.62(8) 7 7_554 ?
Co5 Gd3 Gd2 108.17(8) 7_545 7_554 ?
CO4 Gd3 Gd2 138.04(5) 7_545 7_554 ?
Gd1 Gd3 Gd2 113.85(2) 7 7_554 ?
Gd1 Gd3 Gd2 166.97(4) 7_545 7_554 ?
Gd3 Gd3 Gd2 60.76(3) 5_554 7_554 ?
Gd2 Gd3 Gd2 63.59(3) 7_544 7_554 ?
Co5 Gd3 Gd2 50.97(6) 7 . ?
Co5 Gd3 Gd2 50.97(6) 7_545 . ?
CO4 Gd3 Gd2 153.48(8) 7_545 . ?
Gd1 Gd3 Gd2 106.01(3) 7 . ?
Gd1 Gd3 Gd2 106.01(3) 7_545 . ?
Gd3 Gd3 Gd2 110.40(5) 5_554 . ?
Gd2 Gd3 Gd2 61.21(3) 7_544 . ?
Gd2 Gd3 Gd2 61.21(3) 7_554 . ?
Co5 Gd3 Gd2 163.66(7) 7 3_445 ?
Co5 Gd3 Gd2 104.02(5) 7_545 3_445 ?
CO4 Gd3 Gd2 50.88(5) 7_545 3_445 ?
Gd1 Gd3 Gd2 103.90(4) 7 3_445 ?
Gd1 Gd3 Gd2 71.09(3) 7_545 3_445 ?
Gd3 Gd3 Gd2 59.74(3) 5_554 3_445 ?
Gd2 Gd3 Gd2 87.60(3) 7_544 3_445 ?
Gd2 Gd3 Gd2 120.50(3) 7_554 3_445 ?
Gd2 Gd3 Gd2 145.19(2) . 3_445 ?
Co5 Gd3 Gd2 104.02(5) 7 3_455 ?
Co5 Gd3 Gd2 163.66(7) 7_545 3_455 ?
CO4 Gd3 Gd2 50.88(5) 7_545 3_455 ?
Gd1 Gd3 Gd2 71.09(3) 7 3_455 ?
Gd1 Gd3 Gd2 103.90(4) 7_545 3_455 ?
Gd3 Gd3 Gd2 59.74(3) 5_554 3_455 ?
Gd2 Gd3 Gd2 120.50(3) 7_544 3_455 ?
Gd2 Gd3 Gd2 87.60(3) 7_554 3_455 ?
Gd2 Gd3 Gd2 145.19(2) . 3_455 ?
Gd2 Gd3 Gd2 62.87(3) 3_445 3_455 ?
Co5 Gd3 Gd3 133.45(5) 7 1_545 ?
Co5 Gd3 Gd3 46.54(5) 7_545 1_545 ?
CO4 Gd3 Gd3 90.0 7_545 1_545 ?
Gd1 Gd3 Gd3 122.746(16) 7 1_545 ?
Gd1 Gd3 Gd3 57.254(16) 7_545 1_545 ?
Gd3 Gd3 Gd3 90.0 5_554 1_545 ?
Gd2 Gd3 Gd3 58.206(15) 7_544 1_545 ?
Gd2 Gd3 Gd3 121.794(15) 7_554 1_545 ?
Gd2 Gd3 Gd3 90.0 . 1_545 ?
Gd2 Gd3 Gd3 58.566(14) 3_445 1_545 ?
Gd2 Gd3 Gd3 121.435(14) 3_455 1_545 ?
Co5 CO4 CO4 110.8(2) 3_545 5_645 ?
Co5 CO4 Gd1 64.92(9) 3_545 5_645 ?
CO4 CO4 Gd1 64.43(11) 5_645 5_645 ?
Co5 CO4 Gd1 64.92(9) 3_545 5_655 ?
CO4 CO4 Gd1 64.43(11) 5_645 5_655 ?
Gd1 CO4 Gd1 82.31(9) 5_645 5_655 ?
Co5 CO4 Gd2 63.09(9) 3_545 5_655 ?
CO4 CO4 Gd2 136.40(8) 5_645 5_655 ?
Gd1 CO4 Gd2 128.00(12) 5_645 5_655 ?
Gd1 CO4 Gd2 75.58(5) 5_655 5_655 ?
Co5 CO4 Gd2 63.09(9) 3_545 5_645 ?
CO4 CO4 Gd2 136.40(8) 5_645 5_645 ?
Gd1 CO4 Gd2 75.58(5) 5_645 5_645 ?
Gd1 CO4 Gd2 128.00(12) 5_655 5_645 ?
Gd2 CO4 Gd2 82.14(9) 5_655 5_645 ?
Co5 CO4 Gd3 126.80(15) 3_545 7_545 ?
CO4 CO4 Gd3 122.44(18) 5_645 7_545 ?
Gd1 CO4 Gd3 138.78(5) 5_645 7_545 ?
Gd1 CO4 Gd3 138.78(5) 5_655 7_545 ?
Gd2 CO4 Gd3 77.78(8) 5_655 7_545 ?
Gd2 CO4 Gd3 77.78(8) 5_645 7_545 ?
Co5 CO4 Gd1 136.94(7) 3_545 . ?
CO4 CO4 Gd1 63.22(10) 5_645 . ?
Gd1 CO4 Gd1 127.65(12) 5_645 . ?
Gd1 CO4 Gd1 75.73(6) 5_655 . ?
Gd2 CO4 Gd1 91.51(4) 5_655 . ?
Gd2 CO4 Gd1 151.90(13) 5_645 . ?
Gd3 CO4 Gd1 74.12(8) 7_545 . ?
Co5 CO4 Gd1 136.94(7) 3_545 1_545 ?
CO4 CO4 Gd1 63.22(10) 5_645 1_545 ?
Gd1 CO4 Gd1 75.73(6) 5_645 1_545 ?
Gd1 CO4 Gd1 127.65(12) 5_655 1_545 ?
Gd2 CO4 Gd1 151.90(13) 5_655 1_545 ?
Gd2 CO4 Gd1 91.51(4) 5_645 1_545 ?
Gd3 CO4 Gd1 74.13(8) 7_545 1_545 ?
Gd1 CO4 Gd1 81.28(9) . 1_545 ?
CO4 Co5 Gd3 136.45(5) 3_455 7 ?
CO4 Co5 Gd3 136.45(5) 3_455 7_545 ?
Gd3 Co5 Gd3 86.91(10) 7 7_545 ?
CO4 Co5 Gd2 64.18(9) 3_455 7 ?
Gd3 Co5 Gd2 80.52(5) 7 7 ?
Gd3 Co5 Gd2 138.39(14) 7_545 7 ?
CO4 Co5 Gd2 64.18(9) 3_455 7_545 ?
Gd3 Co5 Gd2 138.39(14) 7 7_545 ?
Gd3 Co5 Gd2 80.52(5) 7_545 7_545 ?
Gd2 Co5 Gd2 83.09(10) 7 7_545 ?
CO4 Co5 Gd1 62.99(9) 3_455 7_545 ?
Gd3 Co5 Gd1 143.01(14) 7 7_545 ?
Gd3 Co5 Gd1 84.74(5) 7_545 7_545 ?
Gd2 Co5 Gd1 127.16(11) 7 7_545 ?
Gd2 Co5 Gd1 75.25(5) 7_545 7_545 ?
CO4 Co5 Gd1 62.99(9) 3_455 7 ?
Gd3 Co5 Gd1 84.74(5) 7 7 ?
Gd3 Co5 Gd1 143.01(14) 7_545 7 ?
Gd2 Co5 Gd1 75.25(5) 7 7 ?
Gd2 Co5 Gd1 127.16(11) 7_545 7 ?
Gd1 Co5 Gd1 80.68(9) 7_545 7 ?
CO4 Co5 Gd1 119.80(15) 3_455 . ?
Gd3 Co5 Gd1 70.99(8) 7 . ?
Gd3 Co5 Gd1 70.99(8) 7_545 . ?
Gd2 Co5 Gd1 138.12(5) 7 . ?
Gd2 Co5 Gd1 138.12(5) 7_545 . ?
Gd1 Co5 Gd1 72.22(8) 7_545 . ?
Gd1 Co5 Gd1 72.22(8) 7 . ?
CO4 Co5 Gd2 116.73(14) 3_455 1_556 ?
Gd3 Co5 Gd2 68.81(7) 7 1_556 ?
Gd3 Co5 Gd2 68.81(7) 7_545 1_556 ?
Gd2 Co5 Gd2 69.66(8) 7 1_556 ?
Gd2 Co5 Gd2 69.66(8) 7_545 1_556 ?
Gd1 Co5 Gd2 138.68(5) 7_545 1_556 ?
Gd1 Co5 Gd2 138.68(5) 7 1_556 ?
Gd1 Co5 Gd2 123.47(10) . 1_556 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.674
_exptl_crystal_recrystallization_method 'Peritectic formation'
