#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:56:25 +0100 (lun 21 de mar de 2016) $
#$Revision: 178761 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/15/4101546.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_4101546
loop_
_publ_author_name
'Sweet, Lucas E'
'Roy, Lindsay E'
'Meng, Fanqin'
'Hughbanks, Timothy'
_publ_contact_author
; 
Timothy Hughbanks
Department of Chemistry
Texas A&M University
College Station
TX77842-3012 
;
_publ_section_title
;
 Ferromagnetic coupling in hexanuclear gadolinium clusters.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10193
_journal_page_last               10201
_journal_paper_doi               10.1021/ja0617690
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         Gd(Gd6CoI12)
_chemical_formula_sum            'Co Gd7 I12'
_chemical_formula_weight         2682.48
_chemical_name_common            Compound1
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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_date             'March 06 19:03:13 2006'
_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                   15.412(2)
_cell_length_b                   15.412(2)
_cell_length_c                   10.678(2)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.17
_cell_volume                     2196.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART 1000 CCD'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3854
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    26.808
_exptl_absorpt_correction_T_max  0.2229
_exptl_absorpt_correction_T_min  0.1412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.000154(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                657
_reflns_number_total             707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0617690si20060329_033645.cif
_cod_data_source_block           ls-3-67-3xprep2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               4101546
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
Gd1 Gd 1.0000 0.0000 0.5000 0.0091(3) Uani 1 6 d S
Gd2 Gd 1.04402(3) 0.15871(3) 0.85861(4) 0.00432(17) Uani 1 1 d .
I1 I 0.86763(4) 0.05157(4) 0.65988(5) 0.0066(2) Uani 1 1 d .
I2 I 1.23759(4) 0.31705(4) 0.99467(5) 0.0080(2) Uani 1 1 d .
Co1 Co 1.0000 0.0000 1.0000 0.0026(6) Uani 1 6 d S
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
Gd1 0.0071(4) 0.0071(4) 0.0131(6) 0.000 0.000 0.00356(19)
Gd2 0.0046(3) 0.0042(3) 0.0043(3) 0.00055(17) 0.00014(17) 0.0023(2)
I1 0.0073(3) 0.0071(4) 0.0049(4) 0.0005(2) -0.0010(2) 0.0034(3)
I2 0.0085(4) 0.0049(3) 0.0078(4) 0.0014(2) -0.0026(2) 0.0013(3)
Co1 0.0025(9) 0.0025(9) 0.0027(14) 0.000 0.000 0.0013(5)
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'
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
I1 Gd1 I1 180.000(19) 3_765 12_546
I1 Gd1 I1 88.200(16) 3_765 10_756
I1 Gd1 I1 91.800(16) 12_546 10_756
I1 Gd1 I1 91.800(16) 3_765 2_645
I1 Gd1 I1 88.200(16) 12_546 2_645
I1 Gd1 I1 88.200(16) 10_756 2_645
I1 Gd1 I1 91.800(16) 3_765 .
I1 Gd1 I1 88.200(16) 12_546 .
I1 Gd1 I1 180.0 10_756 .
I1 Gd1 I1 91.800(16) 2_645 .
I1 Gd1 I1 88.200(16) 3_765 11_666
I1 Gd1 I1 91.800(16) 12_546 11_666
I1 Gd1 I1 91.800(16) 10_756 11_666
I1 Gd1 I1 180.000(14) 2_645 11_666
I1 Gd1 I1 88.200(16) . 11_666
Co1 Gd2 I2 99.208(19) . .
Co1 Gd2 I2 98.489(18) . 12_547
I2 Gd2 I2 89.568(13) . 12_547
Co1 Gd2 I1 98.190(19) . .
I2 Gd2 I1 162.41(2) . .
I2 Gd2 I1 90.44(2) 12_547 .
Co1 Gd2 I1 97.954(19) . 3_765
I2 Gd2 I1 88.08(2) . 3_765
I2 Gd2 I1 163.56(2) 12_547 3_765
I1 Gd2 I1 86.96(2) . 3_765
Co1 Gd2 I2 177.500(18) . 16_756
I2 Gd2 I2 82.729(19) . 16_756
I2 Gd2 I2 83.069(19) 12_547 16_756
I1 Gd2 I2 79.810(19) . 16_756
I1 Gd2 I2 80.489(18) 3_765 16_756
Co1 Gd2 Gd2 45.458(8) . 11_667
I2 Gd2 Gd2 53.761(15) . 11_667
I2 Gd2 Gd2 95.78(2) 12_547 11_667
I1 Gd2 Gd2 143.626(15) . 11_667
I1 Gd2 Gd2 95.931(19) 3_765 11_667
I2 Gd2 Gd2 136.486(16) 16_756 11_667
Co1 Gd2 Gd2 45.458(8) . 12_547
I2 Gd2 Gd2 97.94(2) . 12_547
I2 Gd2 Gd2 53.042(15) 12_547 12_547
I1 Gd2 Gd2 96.099(19) . 12_547
I1 Gd2 Gd2 143.390(15) 3_765 12_547
I2 Gd2 Gd2 136.020(16) 16_756 12_547
Gd2 Gd2 Gd2 61.068(18) 11_667 12_547
Co1 Gd2 Gd2 44.542(8) . 2_645
I2 Gd2 Gd2 143.736(16) . 2_645
I2 Gd2 Gd2 96.203(18) 12_547 2_645
I1 Gd2 Gd2 53.663(15) . 2_645
I1 Gd2 Gd2 95.305(13) 3_765 2_645
I2 Gd2 Gd2 133.472(15) 16_756 2_645
Gd2 Gd2 Gd2 90.0 11_667 2_645
Gd2 Gd2 Gd2 59.466(9) 12_547 2_645
Co1 Gd2 Gd2 44.542(8) . 3_765
I2 Gd2 Gd2 95.081(18) . 3_765
I2 Gd2 Gd2 143.017(15) 12_547 3_765
I1 Gd2 Gd2 95.469(13) . 3_765
I1 Gd2 Gd2 53.427(15) 3_765 3_765
I2 Gd2 Gd2 133.911(15) 16_756 3_765
Gd2 Gd2 Gd2 59.466(9) 11_667 3_765
Gd2 Gd2 Gd2 90.0 12_547 3_765
Gd2 Gd2 Gd2 60.0 2_645 3_765
Gd1 I1 Gd2 89.958(19) . .
Gd1 I1 Gd2 89.777(19) . 2_645
Gd2 I1 Gd2 72.91(2) . 2_645
Gd2 I2 Gd2 73.20(2) . 11_667
Gd2 I2 Gd2 97.271(19) . 16_756
Gd2 I2 Gd2 170.45(2) 11_667 16_756
Gd2 Co1 Gd2 180.000(17) 11_667 2_645
Gd2 Co1 Gd2 89.085(15) 11_667 3_765
Gd2 Co1 Gd2 90.915(15) 2_645 3_765
Gd2 Co1 Gd2 90.915(15) 11_667 10_757
Gd2 Co1 Gd2 89.085(15) 2_645 10_757
Gd2 Co1 Gd2 89.085(15) 3_765 10_757
Gd2 Co1 Gd2 89.085(15) 11_667 .
Gd2 Co1 Gd2 90.915(15) 2_645 .
Gd2 Co1 Gd2 90.915(15) 3_765 .
Gd2 Co1 Gd2 180.0 10_757 .
Gd2 Co1 Gd2 90.915(15) 11_667 12_547
Gd2 Co1 Gd2 89.085(15) 2_645 12_547
Gd2 Co1 Gd2 180.0 3_765 12_547
Gd2 Co1 Gd2 90.915(15) 10_757 12_547
Gd2 Co1 Gd2 89.085(15) . 12_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 I1 3.0545(6) 3_765
Gd1 I1 3.0545(6) 12_546
Gd1 I1 3.0545(6) 10_756
Gd1 I1 3.0545(6) 2_645
Gd1 I1 3.0545(6) .
Gd1 I1 3.0545(6) 11_666
Gd2 Co1 2.6577(5) .
Gd2 I2 3.1121(8) .
Gd2 I2 3.1413(8) 12_547
Gd2 I1 3.1830(8) .
Gd2 I1 3.1927(8) 3_765
Gd2 I2 3.3041(8) 16_756
Gd2 Gd2 3.7284(9) 11_667
Gd2 Gd2 3.7284(9) 12_547
Gd2 Gd2 3.7884(9) 2_645
Gd2 Gd2 3.7884(9) 3_765
I1 Gd2 3.1927(8) 2_645
I2 Gd2 3.1413(8) 11_667
I2 Gd2 3.3041(8) 16_756
Co1 Gd2 2.6577(5) 11_667
Co1 Gd2 2.6577(5) 2_645
Co1 Gd2 2.6577(5) 3_765
Co1 Gd2 2.6577(5) 10_757
Co1 Gd2 2.6577(5) 12_547
