#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/09/4000905.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_4000905
loop_
_publ_author_name
'Chen, Qing'
'Zeng, Ming-Hua'
'Wei, Lian-Qiang'
'Kurmoo, Mohamedally'
_publ_section_title
;
 A Multifaceted Cage Cluster, [CoII6O12⊃ X]−(X =
 Cl−or F−): Halide Template Effect and Frustrated Magnetism
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4328
_journal_paper_doi               10.1021/cm1014459
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C85 H36 Cl Co6 N13 O28'
_chemical_formula_weight         2076.30
_chemical_name_systematic
; 
 ? 
;
_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_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                   21.559(3)
_cell_length_b                   21.559(3)
_cell_length_c                   16.642(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.6
_cell_volume                     6699(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10651
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1235P)²+57.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2636
_reflns_number_gt                1729
_reflns_number_total             2927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1014459_si_002.cif
_cod_data_source_block           co_1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4000905
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
Co1 Co 1.00473(3) 0.90020(3) 0.09392(4) 0.02783(19) Uani 1 1 d . . .
Cl1 Cl 1.0000 1.0000 0.0000 0.0262(7) Uani 1 6 d S . .
C13 C 0.9104(3) 0.7376(3) 0.0581(3) 0.0332(14) Uani 1 1 d . . .
C12 C 0.8815(3) 0.6651(3) 0.0714(4) 0.0392(16) Uani 1 1 d . . .
H12A H 0.8474 0.6313 0.0351 0.047 Uiso 1 1 calc R . .
C9 C 0.9542(3) 0.6925(3) 0.1907(4) 0.0413(16) Uani 1 1 d . . .
C10 C 0.9812(3) 0.7649(3) 0.1717(3) 0.0330(14) Uani 1 1 d . . .
C6 C 1.0321(3) 0.8191(3) 0.2223(3) 0.0342(14) Uani 1 1 d . . .
C5 C 1.0566(3) 0.8029(3) 0.2923(4) 0.0460(17) Uani 1 1 d . . .
C2 C 1.1008(2) 0.9410(3) 0.2444(3) 0.0311(14) Uani 1 1 d . . .
C3 C 1.1282(3) 0.9284(3) 0.3138(4) 0.0478(18) Uani 1 1 d . . .
H3A H 1.1625 0.9677 0.3447 0.057 Uiso 1 1 calc R . .
C8 C 0.9801(4) 0.6758(3) 0.2618(5) 0.060(2) Uani 1 1 d . . .
H8A H 0.9624 0.6271 0.2756 0.072 Uiso 1 1 calc R . .
C4 C 1.1064(3) 0.8598(3) 0.3381(4) 0.056(2) Uani 1 1 d . . .
H4A H 1.1251 0.8513 0.3859 0.068 Uiso 1 1 calc R . .
C1 C 1.1191(2) 1.0141(3) 0.2153(3) 0.0290(14) Uani 1 1 d . . .
C14 C 0.8902(3) 0.7689(3) -0.0103(3) 0.0363(15) Uani 1 1 d . . .
C11 C 0.9029(3) 0.6423(3) 0.1386(4) 0.0450(17) Uani 1 1 d . . .
H11A H 0.8825 0.5926 0.1490 0.054 Uiso 1 1 calc R . .
C7 C 1.0294(4) 0.7278(3) 0.3100(4) 0.062(2) Uani 1 1 d . . .
H7A H 1.0463 0.7148 0.3562 0.074 Uiso 1 1 calc R . .
N2 N 0.9591(2) 0.7865(2) 0.1074(3) 0.0317(11) Uani 1 1 d . . .
N1 N 1.0541(2) 0.8879(2) 0.1998(3) 0.0320(11) Uani 1 1 d . . .
O2 O 1.1609(2) 1.06646(19) 0.2554(2) 0.0430(11) Uani 1 1 d . . .
O3 O 0.91785(17) 0.83649(17) -0.0091(2) 0.0302(10) Uani 1 1 d . . .
O1 O 1.08820(17) 1.01411(17) 0.1492(2) 0.0300(9) Uani 1 1 d . . .
N3 N 1.0000 1.0000 0.3726(14) 0.070(6) Uiso 0.50 3 d SP . .
O4 O 0.8490(3) 0.7277(2) -0.0615(3) 0.0733(17) Uani 1 1 d . . .
O5 O 1.1178(8) 0.8483(6) 0.5334(11) 0.020(4) Uiso 0.17 1 d PD . .
C15 C 1.156(3) 0.9206(9) 0.544(3) 0.020(12) Uiso 0.08 1 d PD A 1
C15' C 1.1819(12) 0.9092(14) 0.518(2) 0.000(8) Uiso 0.08 1 d PD A 2
O1W O 1.2038(14) 1.1252(14) 0.4425(18) 0.247(12) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1 Co1 O3 157.01(13) 3_675 12_655
O1 Co1 N1 97.97(16) 3_675 .
O3 Co1 N1 100.65(16) 12_655 .
O1 Co1 N2 99.05(15) 3_675 .
O3 Co1 N2 98.63(15) 12_655 .
N1 Co1 N2 75.27(16) . .
O1 Co1 O1 86.92(19) 3_675 .
O3 Co1 O1 87.22(13) 12_655 .
N1 Co1 O1 69.17(14) . .
N2 Co1 O1 144.44(16) . .
O1 Co1 O3 86.17(14) 3_675 .
O3 Co1 O3 86.59(5) 12_655 .
N1 Co1 O3 144.16(14) . .
N2 Co1 O3 68.93(15) . .
O1 Co1 O3 146.64(13) . .
O1 Co1 Cl1 78.41(9) 3_675 .
O3 Co1 Cl1 78.61(9) 12_655 .
N1 Co1 Cl1 142.46(11) . .
N2 Co1 Cl1 142.26(12) . .
O1 Co1 Cl1 73.31(9) . .
O3 Co1 Cl1 73.33(9) . .
Co1 Cl1 Co1 180.0 11_565 2_765
Co1 Cl1 Co1 89.89(2) 11_565 10_775
Co1 Cl1 Co1 90.11(2) 2_765 10_775
Co1 Cl1 Co1 90.11(2) 11_565 .
Co1 Cl1 Co1 89.89(2) 2_765 .
Co1 Cl1 Co1 180.00(3) 10_775 .
Co1 Cl1 Co1 89.89(2) 11_565 12_655
Co1 Cl1 Co1 90.11(2) 2_765 12_655
Co1 Cl1 Co1 89.89(2) 10_775 12_655
Co1 Cl1 Co1 90.11(2) . 12_655
Co1 Cl1 Co1 90.11(2) 11_565 3_675
Co1 Cl1 Co1 89.89(2) 2_765 3_675
Co1 Cl1 Co1 90.11(2) 10_775 3_675
Co1 Cl1 Co1 89.89(2) . 3_675
Co1 Cl1 Co1 180.0 12_655 3_675
N2 C13 C12 121.8(5) . .
N2 C13 C14 113.9(5) . .
C12 C13 C14 124.4(5) . .
C13 C12 C11 119.2(5) . .
C11 C9 C10 116.7(5) . .
C11 C9 C8 125.3(5) . .
C10 C9 C8 118.0(5) . .
N2 C10 C9 122.8(5) . .
N2 C10 C6 116.9(5) . .
C9 C10 C6 120.2(5) . .
N1 C6 C5 122.3(5) . .
N1 C6 C10 116.0(5) . .
C5 C6 C10 121.8(5) . .
C4 C5 C6 117.4(5) . .
C4 C5 C7 125.4(6) . .
C6 C5 C7 117.2(5) . .
N1 C2 C3 121.2(5) . .
N1 C2 C1 114.7(5) . .
C3 C2 C1 124.1(5) . .
C4 C3 C2 120.5(5) . .
C7 C8 C9 121.7(6) . .
C3 C4 C5 119.3(6) . .
O2 C1 O1 127.3(5) . .
O2 C1 C2 118.4(5) . .
O1 C1 C2 114.3(4) . .
O4 C14 O3 126.6(6) . .
O4 C14 C13 118.0(5) . .
O3 C14 C13 115.4(5) . .
C12 C11 C9 120.0(5) . .
C8 C7 C5 121.0(6) . .
C13 N2 C10 119.5(4) . .
C13 N2 Co1 124.6(4) . .
C10 N2 Co1 116.0(3) . .
C2 N1 C6 119.3(5) . .
C2 N1 Co1 124.7(4) . .
C6 N1 Co1 115.9(3) . .
C14 O3 Co1 124.9(3) . 11_565
C14 O3 Co1 116.9(3) . .
Co1 O3 Co1 117.95(15) 11_565 .
C1 O1 Co1 124.5(3) . 2_765
C1 O1 Co1 117.0(3) . .
Co1 O1 Co1 118.38(16) 2_765 .
C15 O5 C15' 36(3) . .
C15 O5 O1W 27(3) . 11_566
C15' O5 O1W 62.3(19) . 11_566
O1W C15 O5 92(4) 11_566 .
O5 C15' O1W 64.7(18) . 11_566
C15 O1W C15' 10(4) 12_656 12_656
C15 O1W O5 61(3) 12_656 12_656
C15' O1W O5 53.0(13) 12_656 12_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.054(4) 3_675
Co1 O3 2.059(4) 12_655
Co1 N1 2.142(5) .
Co1 N2 2.149(4) .
Co1 O1 2.387(3) .
Co1 O3 2.400(3) .
Co1 Cl1 2.7023(8) .
Cl1 Co1 2.7023(8) 11_565
Cl1 Co1 2.7023(8) 2_765
Cl1 Co1 2.7023(8) 10_775
Cl1 Co1 2.7023(8) 12_655
Cl1 Co1 2.7023(8) 3_675
C13 N2 1.334(6) .
C13 C12 1.381(7) .
C13 C14 1.495(8) .
C12 C11 1.390(9) .
C9 C11 1.397(8) .
C9 C10 1.404(7) .
C9 C8 1.428(9) .
C10 N2 1.345(7) .
C10 C6 1.413(7) .
C6 N1 1.366(7) .
C6 C5 1.393(8) .
C5 C4 1.386(8) .
C5 C7 1.449(9) .
C2 N1 1.312(6) .
C2 C3 1.385(8) .
C2 C1 1.500(7) .
C3 C4 1.370(9) .
C8 C7 1.356(9) .
C1 O2 1.231(6) .
C1 O1 1.286(6) .
C14 O4 1.230(7) .
C14 O3 1.269(6) .
O3 Co1 2.059(4) 11_565
O1 Co1 2.054(4) 2_765
O5 C15 1.361(16) .
O5 C15' 1.373(17) .
O5 O1W 1.55(3) 11_566
C15 O1W 0.71(6) 11_566
C15' O1W 1.52(4) 11_566
O1W C15 0.71(6) 12_656
O1W C15' 1.52(4) 12_656
O1W O5 1.55(3) 12_656
