#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205125.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_7205125
loop_
_publ_author_name
'Wei, Lian-Qiang'
'Li, Bing-Wen'
'Hu, Sheng'
'Zeng, Ming-Hua'
_publ_section_title
;
 Controlled assemblies of hepta- and trideca-CoII clusters by a
 rational derivation of salicylalde schiff bases: microwave-assisted
 synthesis, crystal structures, ESI-MS solution analysis and magnetic
 properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              510
_journal_paper_doi               10.1039/c0ce00085j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C60 H78 Cl2 Co7 N6 O26'
_chemical_formula_weight         1782.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            1
_cell_length_a                   14.8496(10)
_cell_length_b                   14.8496(10)
_cell_length_c                   9.3759(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.70
_cell_volume                     1790.5(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0473
_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)+(0.1351P)²+0.2045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                1529
_reflns_number_total             2100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00085J.TXT
_cod_data_source_block           co
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7205125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
C1 C 0.6761(3) 0.9302(4) 0.2107(5) 0.0387(11) Uani 1 1 d . . .
C2 C 0.6147(4) 0.8247(4) 0.2487(5) 0.0520(13) Uani 1 1 d . . .
C3 C 0.5509(5) 0.7977(5) 0.3686(6) 0.0678(16) Uani 1 1 d . . .
H3A H 0.5106 0.7260 0.3963 0.081 Uiso 1 1 d R . .
C4 C 0.5458(6) 0.8735(6) 0.4465(7) 0.079(2) Uani 1 1 d . . .
H4A H 0.5025 0.8548 0.5258 0.094 Uiso 1 1 calc R . .
C5 C 0.6029(5) 0.9748(5) 0.4094(6) 0.0673(16) Uani 1 1 d . . .
H5A H 0.5980 1.0247 0.4634 0.081 Uiso 1 1 calc R . .
C6 C 0.6701(4) 1.0062(4) 0.2893(5) 0.0495(13) Uani 1 1 d . . .
C7 C 0.7268(4) 1.1163(4) 0.2553(6) 0.0509(13) Uani 1 1 d . . .
H7A H 0.7125 1.1614 0.3124 0.061 Uiso 1 1 d R . .
C8 C 0.5623(6) 0.6492(5) 0.1813(9) 0.101(3) Uani 1 1 d DU . .
H8A H 0.5523 0.6338 0.2825 0.122 Uiso 1 1 calc R A 1
H8B H 0.5961 0.6133 0.1418 0.122 Uiso 1 1 calc R A 1
C9 C 0.5550(19) 0.5748(15) 0.079(2) 0.110(4) Uani 0.339(10) 1 d PD B 2
H9A H 0.5062 0.5061 0.1120 0.164 Uiso 0.339(10) 1 calc PR B 2
H9B H 0.6220 0.5810 0.0669 0.164 Uiso 0.339(10) 1 calc PR B 2
H9C H 0.5317 0.5874 -0.0104 0.164 Uiso 0.339(10) 1 calc PR B 2
C10 C 0.8697(5) 0.8589(5) 0.2638(7) 0.0684(17) Uani 1 1 d . . .
H10A H 0.8125 0.7915 0.2876 0.103 Uiso 1 1 d R . .
H10B H 0.9319 0.8679 0.3084 0.103 Uiso 1 1 d R . .
H10C H 0.8555 0.9116 0.2969 0.103 Uiso 1 1 d R . .
C9' C 0.4632(8) 0.6103(10) 0.1153(12) 0.110(4) Uani 0.661(10) 1 d PD B 1
H9'A H 0.4208 0.5369 0.1314 0.164 Uiso 0.661(10) 1 d PR B 1
H9'B H 0.4297 0.6456 0.1550 0.164 Uiso 0.661(10) 1 d PR B 1
H9'C H 0.4728 0.6236 0.0147 0.164 Uiso 0.661(10) 1 d PR B 1
Cl1 Cl 0.3333 0.6667 0.7503(3) 0.0644(7) Uani 1 3 d S . .
Co1 Co 1.0000 1.0000 0.0000 0.0419(5) Uani 1 6 d S . .
Co2 Co 0.75743(5) 0.84720(5) -0.01422(7) 0.0398(3) Uani 1 1 d . . .
N1 N 0.7934(3) 1.1576(3) 0.1566(5) 0.0529(11) Uani 1 1 d . . .
H1B H 0.8253 1.2267 0.1422 0.064 Uiso 1 1 d R . .
O1 O 0.7350(2) 0.9527(2) 0.0933(4) 0.0426(8) Uani 1 1 d . B .
O2 O 0.6286(3) 0.7581(3) 0.1628(4) 0.0615(10) Uani 1 1 d . B .
O3 O 0.8842(2) 0.8674(2) 0.1111(4) 0.0424(9) Uani 1 1 d . . .
O4 O 0.4147(4) 0.7648(4) 0.7932(7) 0.0939(17) Uani 1 1 d . . .
O5 O 0.3333 0.6667 0.5970(10) 0.120(3) Uani 1 3 d S . .
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
_geom_angle_publ_flag
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 117.6(4) . . ?
C6 C1 C2 120.1(4) . . ?
O2 C2 C3 126.3(5) . . ?
O2 C2 C1 114.1(4) . . ?
C3 C2 C1 119.5(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.3(5) . . ?
C1 C6 C7 124.2(5) . . ?
C5 C6 C7 117.5(5) . . ?
C6 C7 H7A 117.2 . . ?
O2 C8 C9' 113.3(8) . . ?
O2 C8 C9 122.7(11) . . ?
C9' C8 C9 74.4(12) . . ?
O2 C8 H8A 108.9 . . ?
C9' C8 H8A 108.9 . . ?
C9 C8 H8A 122.1 . . ?
O2 C8 H8B 108.9 . . ?
C9' C8 H8B 108.9 . . ?
C9 C8 H8B 34.6 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.2 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9' H9'A 110.5 . . ?
C8 C9' H9'B 108.8 . . ?
H9'A C9' H9'B 109.5 . . ?
C8 C9' H9'C 109.1 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O4 Cl1 O4 112.2(3) 2_665 . ?
O4 Cl1 O4 112.2(3) 2_665 3_565 ?
O4 Cl1 O4 112.2(3) . 3_565 ?
O4 Cl1 O5 106.6(3) 2_665 . ?
O4 Cl1 O5 106.6(3) . . ?
O4 Cl1 O5 106.6(3) 3_565 . ?
O3 Co1 O3 81.88(12) 6_655 2_765 ?
O3 Co1 O3 98.12(12) 6_655 5_565 ?
O3 Co1 O3 180.0 2_765 5_565 ?
O3 Co1 O3 180.0 6_655 3_675 ?
O3 Co1 O3 98.12(12) 2_765 3_675 ?
O3 Co1 O3 81.88(12) 5_565 3_675 ?
O3 Co1 O3 81.88(12) 6_655 . ?
O3 Co1 O3 98.12(12) 2_765 . ?
O3 Co1 O3 81.88(12) 5_565 . ?
O3 Co1 O3 98.12(12) 3_675 . ?
O3 Co1 O3 98.12(12) 6_655 4_775 ?
O3 Co1 O3 81.88(12) 2_765 4_775 ?
O3 Co1 O3 98.12(12) 5_565 4_775 ?
O3 Co1 O3 81.88(12) 3_675 4_775 ?
O3 Co1 O3 180.0 . 4_775 ?
O1 Co2 O1 171.69(7) 6_655 . ?
O1 Co2 N1 85.91(15) 6_655 6_655 ?
O1 Co2 N1 99.86(15) . 6_655 ?
O1 Co2 O3 105.28(14) 6_655 5_565 ?
O1 Co2 O3 79.53(13) . 5_565 ?
N1 Co2 O3 101.86(16) 6_655 5_565 ?
O1 Co2 O3 78.64(13) 6_655 . ?
O1 Co2 O3 95.36(14) . . ?
N1 Co2 O3 164.47(15) 6_655 . ?
O3 Co2 O3 83.85(18) 5_565 . ?
O1 Co2 O2 103.07(13) 6_655 . ?
O1 Co2 O2 71.61(12) . . ?
N1 Co2 O2 86.03(16) 6_655 . ?
O3 Co2 O2 151.01(13) 5_565 . ?
O3 Co2 O2 95.94(14) . . ?
Co2 N1 H1B 110.4 5_565 . ?
C1 O1 Co2 131.2(3) . 5_565 ?
C1 O1 Co2 123.7(3) . . ?
Co2 O1 Co2 103.00(14) 5_565 . ?
C2 O2 C8 118.8(5) . . ?
C2 O2 Co2 112.3(3) . . ?
C8 O2 Co2 128.7(4) . . ?
C10 O3 Co2 116.5(3) . 6_655 ?
C10 O3 Co2 117.1(3) . . ?
Co2 O3 Co2 98.59(14) 6_655 . ?
C10 O3 Co1 125.6(3) . . ?
Co2 O3 Co1 97.63(14) 6_655 . ?
Co2 O3 Co1 96.28(14) . . ?
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
C1 O1 1.341(5) . ?
C1 C6 1.388(7) . ?
C1 C2 1.408(7) . ?
C2 O2 1.368(6) . ?
C2 C3 1.394(8) . ?
C3 C4 1.376(9) . ?
C3 H3A 0.9599 . ?
C4 C5 1.351(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.452(7) . ?
C7 H7A 0.9601 . ?
C8 O2 1.423(8) . ?
C8 C9' 1.425(8) . ?
C8 C9 1.424(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.444(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9598 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
Cl1 O4 1.409(5) 2_665 ?
Cl1 O4 1.409(5) . ?
Cl1 O4 1.409(5) 3_565 ?
Cl1 O5 1.437(9) . ?
Co1 O3 2.129(3) 6_655 ?
Co1 O3 2.129(3) 2_765 ?
Co1 O3 2.129(3) 5_565 ?
Co1 O3 2.129(3) 3_675 ?
Co1 O3 2.129(3) . ?
Co1 O3 2.129(3) 4_775 ?
Co2 O1 2.019(3) 6_655 ?
Co2 O1 2.026(3) . ?
Co2 N1 2.059(4) 6_655 ?
Co2 O3 2.066(3) 5_565 ?
Co2 O3 2.110(3) . ?
Co2 O2 2.374(4) . ?
N1 Co2 2.059(4) 5_565 ?
N1 H1B 0.9000 . ?
O1 Co2 2.019(3) 5_565 ?
O3 Co2 2.066(3) 6_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O4 0.90 2.49 3.129(6) 128.7 5_566
