#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304927.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_4304927
loop_
_publ_author_name
'Mar'yana Lukachuk'
'Lorenz Kienle'
'Chong Zheng'
'Hansjürgen Mattausch'
'Arndt Simon'
_publ_section_title
;
Gd7I12Zn: A Group 12 Atom in the Octahedral Gd6Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4656
_journal_page_last               4660
_journal_paper_doi               10.1021/ic800024n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Co I12 La7'
_chemical_formula_weight         2554.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_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            3
_cell_length_a                   16.0396(12)
_cell_length_b                   16.0396(12)
_cell_length_c                   10.9052(16)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     2429.7(4)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       '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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.937
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.194778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    5.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3186
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.000068(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0295
_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)+(0.0109P)²+28.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                880
_reflns_number_total             949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800024n-file009.cif
_cod_data_source_block           La7I12Co
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4304927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
La1 La 0.17305(3) 0.55085(3) 0.01635(4) 0.02039(15) Uani 1 1 d . . .
La2 La 0.0000 0.0000 0.02463(16) 0.0240(8) Uani 0.496(3) 3 d SP . .
I1 I 0.41210(3) 0.43179(3) 0.16401(4) 0.03367(17) Uani 1 1 d . . .
I2 I 0.47763(3) 0.19713(3) 0.17623(4) 0.02900(17) Uani 1 1 d . . .
Co Co 0.0000 0.0000 0.5000 0.0168(4) Uani 1 6 d S . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
Co La1 I1 96.665(15) 7_554 3_565 ?
Co La1 I1 96.566(15) 7_554 14_455 ?
I1 La1 I1 88.923(11) 3_565 14_455 ?
Co La1 I2 97.960(15) 7_554 12 ?
I1 La1 I2 165.367(18) 3_565 12 ?
I1 La1 I2 88.964(17) 14_455 12 ?
Co La1 I2 97.796(15) 7_554 11_565 ?
I1 La1 I2 87.374(17) 3_565 11_565 ?
I1 La1 I2 165.491(19) 14_455 11_565 ?
I2 La1 I2 91.08(2) 12 11_565 ?
Co La1 I1 179.863(17) 7_554 12 ?
I1 La1 I1 83.214(16) 3_565 12 ?
I1 La1 I1 83.498(16) 14_455 12 ?
I2 La1 I1 82.161(15) 12 12 ?
I2 La1 I1 82.136(16) 11_565 12 ?
Co La1 La1 45.161(6) 7_554 3_565 ?
I1 La1 La1 94.347(15) 3_565 3_565 ?
I1 La1 La1 141.720(13) 14_455 3_565 ?
I2 La1 La1 96.270(11) 12 3_565 ?
I2 La1 La1 52.648(13) 11_565 3_565 ?
I1 La1 La1 134.773(14) 12 3_565 ?
Co La1 La1 45.160(6) 7_554 2_665 ?
I1 La1 La1 141.819(13) 3_565 2_665 ?
I1 La1 La1 95.425(15) 14_455 2_665 ?
I2 La1 La1 52.813(13) 12 2_665 ?
I2 La1 La1 96.152(12) 11_565 2_665 ?
I1 La1 La1 134.960(13) 12 2_665 ?
La1 La1 La1 60.0 3_565 2_665 ?
Co La1 La1 44.838(6) 7_554 15 ?
I1 La1 La1 95.065(18) 3_565 15 ?
I1 La1 La1 51.733(13) 14_455 15 ?
I2 La1 La1 94.976(14) 12 15 ?
I2 La1 La1 142.618(13) 11_565 15 ?
I1 La1 La1 135.228(14) 12 15 ?
La1 La1 La1 90.0 3_565 15 ?
La1 La1 La1 60.185(7) 2_665 15 ?
Co La1 La1 44.841(6) 7_554 14_455 ?
I1 La1 La1 51.829(13) 3_565 14_455 ?
I1 La1 La1 93.854(18) 14_455 14_455 ?
I2 La1 La1 142.786(12) 12 14_455 ?
I2 La1 La1 94.861(15) 11_565 14_455 ?
I1 La1 La1 135.039(13) 12 14_455 ?
La1 La1 La1 60.187(7) 3_565 14_455 ?
La1 La1 La1 90.0 2_665 14_455 ?
La1 La1 La1 59.628(14) 15 14_455 ?
Co La1 La2 92.527(19) 7_554 7_554 ?
I1 La1 La2 133.512(15) 3_565 7_554 ?
I1 La1 La2 135.117(14) 14_455 7_554 ?
I2 La1 La2 46.202(11) 12 7_554 ?
I2 La1 La2 46.187(11) 11_565 7_554 ?
I1 La1 La2 87.511(19) 12 7_554 ?
La1 La1 La2 61.887(12) 3_565 7_554 ?
La1 La1 La2 61.887(12) 2_665 7_554 ?
La1 La1 La2 122.058(15) 15 7_554 ?
La1 La1 La2 122.059(15) 14_455 7_554 ?
La2 La2 I2 118.06(3) 10 13 ?
La2 La2 I2 118.06(3) 10 15_445 ?
I2 La2 I2 99.67(4) 13 15_445 ?
La2 La2 I2 118.06(3) 10 14_455 ?
I2 La2 I2 99.67(4) 13 14_455 ?
I2 La2 I2 99.67(4) 15_445 14_455 ?
La2 La2 I2 53.82(3) 10 7_444 ?
I2 La2 I2 171.88(5) 13 7_444 ?
I2 La2 I2 85.504(14) 15_445 7_444 ?
I2 La2 I2 85.505(14) 14_455 7_444 ?
La2 La2 I2 53.82(3) 10 9_554 ?
I2 La2 I2 85.504(14) 13 9_554 ?
I2 La2 I2 171.88(5) 15_445 9_554 ?
I2 La2 I2 85.504(14) 14_455 9_554 ?
I2 La2 I2 88.70(4) 7_444 9_554 ?
La2 La2 I2 53.82(3) 10 8_544 ?
I2 La2 I2 85.505(14) 13 8_544 ?
I2 La2 I2 85.504(14) 15_445 8_544 ?
I2 La2 I2 171.88(5) 14_455 8_544 ?
I2 La2 I2 88.70(4) 7_444 8_544 ?
I2 La2 I2 88.70(4) 9_554 8_544 ?
La2 La2 La1 147.037(15) 10 5 ?
I2 La2 La1 50.53(2) 13 5 ?
I2 La2 La1 50.66(2) 15_445 5 ?
I2 La2 La1 94.90(4) 14_455 5 ?
I2 La2 La1 135.70(2) 7_444 5 ?
I2 La2 La1 135.56(2) 9_554 5 ?
I2 La2 La1 93.219(17) 8_544 5 ?
La2 La2 La1 147.036(15) 10 4_445 ?
I2 La2 La1 94.90(4) 13 4_445 ?
I2 La2 La1 50.53(2) 15_445 4_445 ?
I2 La2 La1 50.66(2) 14_455 4_445 ?
I2 La2 La1 93.218(17) 7_444 4_445 ?
I2 La2 La1 135.70(2) 9_554 4_445 ?
I2 La2 La1 135.57(2) 8_544 4_445 ?
La1 La2 La1 56.23(2) 5 4_445 ?
La2 La2 La1 147.036(14) 10 6_455 ?
I2 La2 La1 50.66(2) 13 6_455 ?
I2 La2 La1 94.90(4) 15_445 6_455 ?
I2 La2 La1 50.53(2) 14_455 6_455 ?
I2 La2 La1 135.56(2) 7_444 6_455 ?
I2 La2 La1 93.217(17) 9_554 6_455 ?
I2 La2 La1 135.71(2) 8_544 6_455 ?
La1 La2 La1 56.23(2) 5 6_455 ?
La1 La2 La1 56.23(2) 4_445 6_455 ?
La1 I1 La1 76.438(19) 2_665 15 ?
La1 I1 La1 96.785(16) 2_665 11 ?
La1 I1 La1 173.191(18) 15 11 ?
La2 I2 La1 83.27(3) 13 11 ?
La2 I2 La1 83.15(3) 13 12_655 ?
La1 I2 La1 74.540(18) 11 12_655 ?
La2 I2 La2 8.12(5) 13 4 ?
La1 I2 La2 89.72(2) 11 4 ?
La1 I2 La2 89.60(2) 12_655 4 ?
La1 Co La1 180.000(14) 5 17_445 ?
La1 Co La1 89.679(12) 5 4_445 ?
La1 Co La1 90.322(12) 17_445 4_445 ?
La1 Co La1 90.322(12) 5 16 ?
La1 Co La1 89.678(12) 17_445 16 ?
La1 Co La1 180.000(1) 4_445 16 ?
La1 Co La1 89.678(12) 5 6_455 ?
La1 Co La1 90.322(12) 17_445 6_455 ?
La1 Co La1 89.677(13) 4_445 6_455 ?
La1 Co La1 90.324(13) 16 6_455 ?
La1 Co La1 90.322(12) 5 18_545 ?
La1 Co La1 89.678(12) 17_445 18_545 ?
La1 Co La1 90.324(13) 4_445 18_545 ?
La1 Co La1 89.676(13) 16 18_545 ?
La1 Co La1 180.000(1) 6_455 18_545 ?
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
La1 Co 2.8234(5) 7_554 ?
La1 I1 3.2340(6) 3_565 ?
La1 I1 3.2383(6) 14_455 ?
La1 I2 3.2840(6) 12 ?
La1 I2 3.2912(6) 11_565 ?
La1 I1 3.3909(6) 12 ?
La1 La1 3.9817(7) 3_565 ?
La1 La1 3.9817(7) 2_665 ?
La1 La1 4.0042(8) 15 ?
La1 La1 4.0042(8) 14_455 ?
La1 La2 4.2250(16) 7_554 ?
La2 La2 0.537(4) 10 ?
La2 I2 3.0707(10) 13 ?
La2 I2 3.0707(10) 15_445 ?
La2 I2 3.0706(10) 14_455 ?
La2 I2 3.3570(11) 7_444 ?
La2 I2 3.3570(11) 9_554 ?
La2 I2 3.3570(11) 8_544 ?
La2 La1 4.2249(16) 5 ?
La2 La1 4.2249(16) 4_445 ?
La2 La1 4.2250(16) 6_455 ?
I1 La1 3.2339(6) 2_665 ?
I1 La1 3.2384(6) 15 ?
I1 La1 3.3908(6) 11 ?
I2 La2 3.0706(10) 13 ?
I2 La1 3.2840(6) 11 ?
I2 La1 3.2911(6) 12_655 ?
I2 La2 3.3570(11) 4 ?
Co La1 2.8234(4) 5 ?
Co La1 2.8234(5) 17_445 ?
Co La1 2.8234(4) 4_445 ?
Co La1 2.8234(5) 16 ?
Co La1 2.8234(5) 6_455 ?
Co La1 2.8235(5) 18_545 ?
