#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:04:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/18/7121823.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_7121823
loop_
_publ_author_name
'Baldo, Bianca'
'Rubio, Francisco'
'Flores, Erwin'
'Vega, Andres'
'Audebrand, Nathalie'
'Venegas-Yazigi, Diego'
'Paredes-García, Verónica'
_publ_section_title
;
 Ni₂[LnCl₆] (Ln = EuII, CeII,
 GdII): the first LnII compounds stabilized in a
 pure inorganic lattice.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7531
_journal_page_last               7534
_journal_paper_doi               10.1039/c7cc09921e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'Cl12 Gd2, 4(Ni)'
_chemical_formula_sum            'Cl12 Gd2 Ni4'
_chemical_formula_weight         974.66
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1164(4)
_cell_length_b                   10.1164(4)
_cell_length_c                   10.1164(4)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      3.49
_cell_volume                     1035.33(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            750
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.934
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.400
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.7344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.127
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0375
_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)+(0.0584P)²+14.6306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                71
_reflns_number_total             75
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09921e2.cif
_cod_data_source_block           Baldo_et_al_NiGd
_cod_depositor_comments
'Adding full bibliography for 7121821--7121823.cif.'
_cod_original_cell_volume        1035.33(12)
_cod_database_code               7121823
_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.
;
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.203
_shelx_res_file
;

    SCD17_72_Fm-3m.res created by SHELXL-2014/7

TITL SCD17_72_Fm-3m in Fm-3m
CELL 0.71073  10.1164  10.1164  10.1164  90.000  90.000  90.000
ZERR   64.00   0.0004   0.0004   0.0004   0.000   0.000   0.000
LATT 4
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM Y, X, -Z
SYMM -Y, -X, -Z
SYMM Y, -X, Z
SYMM -Y, X, Z
SYMM X, Z, -Y
SYMM -X, Z, Y
SYMM -X, -Z, -Y
SYMM X, -Z, Y
SYMM Z, Y, -X
SYMM Z, -Y, X
SYMM -Z, Y, X
SYMM -Z, -Y, -X
SFAC Cl Ni Gd
UNIT 24 8 4
OMIT 2 2 2
OMIT 0 0 2
OMIT 0 0 6
OMIT  -3.00  52.00
L.S. 40
ACTA
BOND
FMAP 2
PLAN 5
TEMP 23.000
WGHT    0.058400   14.630600
FVAR       0.05384
NI    2    0.250000    0.750000    0.750000    10.04167    0.02963    0.02963 =
         0.02963    0.00000    0.00000    0.00000
GD    3    0.000000    1.000000    0.500000    10.02083    0.03675    0.03675 =
         0.03675    0.00000    0.00000    0.00000
CL    1    0.000000    0.789352    0.500000    10.12500    0.08864    0.06311 =
         0.08864    0.00000    0.00000    0.00000
HKLF 4

REM  SCD17_72_Fm-3m in Fm-3m
REM R1 =  0.0375 for      71 Fo > 4sig(Fo)  and  0.0384 for all      75 data
REM      6 parameters refined using      0 restraints

END

WGHT      0.0445     16.5215

REM Highest difference peak  1.583,  deepest hole -0.559,  1-sigma level  0.247
Q1    1   0.0000  0.5000  0.5000  10.02083  0.05    0.97
Q2    1   0.0852  1.0000  0.5446  10.50000  0.05    0.64
Q3    1   0.0000  1.0000  0.5953  10.12500  0.05    0.53
Q4    1  -0.0762  0.7666  0.5762  10.50000  0.05    0.43
Q5    1   0.2055  0.7055  0.5000  10.25000  0.05    0.40
;
_shelx_res_checksum              99615
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Ni Ni 0.2500 0.7500 0.7500 0.0296(9) Uani 1 24 d S T P
Gd Gd 0.0000 1.0000 0.5000 0.0367(8) Uani 1 48 d S T P
Cl Cl 0.0000 0.7894(6) 0.5000 0.0801(17) Uani 1 8 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0296(9) 0.0296(9) 0.0296(9) 0.000 0.000 0.000
Gd 0.0367(8) 0.0367(8) 0.0367(8) 0.000 0.000 0.000
Cl 0.089(3) 0.063(4) 0.089(3) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
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
Cl Gd Cl 90.0 . 129_665 y
Cl Gd Cl 180.0 . 97_576 y
Cl Gd Cl 90.000 129_665 97_576 y
Cl Gd Cl 90.0 . 53_464 y
Cl Gd Cl 90.000 129_665 53_464 y
Cl Gd Cl 90.0 97_576 53_464 y
Cl Gd Cl 90.0 . 149_566 y
Cl Gd Cl 90.000 129_665 149_566 y
Cl Gd Cl 90.0 97_576 149_566 y
Cl Gd Cl 180.0 53_464 149_566 y
Cl Gd Cl 90.000 . 33_455 y
Cl Gd Cl 180.0 129_665 33_455 y
Cl Gd Cl 90.0 97_576 33_455 y
Cl Gd Cl 90.000 53_464 33_455 y
Cl Gd Cl 90.0 149_566 33_455 y
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
Gd Cl 2.131(6) . y
Gd Cl 2.131(6) 129_665 y
Gd Cl 2.131(6) 97_576 y
Gd Cl 2.131(6) 53_464 y
Gd Cl 2.131(6) 149_566 y
Gd Cl 2.131(6) 33_455 y
