#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/08/4000890.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_4000890
loop_
_publ_author_name
'Zhou, Yan-Ling'
'Zeng, Ming-Hua'
'Wei, Lian-Qiang'
'Li, Bin-Wen'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Traditional and Microwave-Assisted Solvothermal Synthesis and Surface
 Modification of Co7Brucite Disk Clusters and Their Magnetic Properties
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4295
_journal_paper_doi               10.1021/cm1011229
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C60 H78 Cl2 Co7 N6 O26'
_chemical_formula_weight         1782.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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            2
_cell_length_a                   14.22950(10)
_cell_length_b                   14.22950(10)
_cell_length_c                   23.5443(3)
_cell_measurement_temperature    296(2)
_cell_volume                     4128.53(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11669
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.5980
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+11.8066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                1926
_reflns_number_total             2363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1011229_si_002.cif
_cod_data_source_block           2
_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      P-3c1
_cod_database_code               4000890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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
Cl1 Cl 0.3333 0.6667 0.29478(17) 0.0883(9) Uani 1 3 d S
N1 N 0.1890(5) -0.1829(5) 0.4270(3) 0.0881(18) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.5000 0.0447(4) Uani 1 6 d S
Co2 Co 0.25238(6) 0.14355(7) 0.50979(4) 0.0630(4) Uani 1 1 d .
C1 C 0.3354(4) 0.0557(5) 0.4211(2) 0.0583(14) Uani 1 1 d .
C2 C 0.4075(5) 0.1644(6) 0.4093(3) 0.0779(19) Uani 1 1 d .
C3 C 0.4765(7) 0.1962(8) 0.3637(4) 0.102(3) Uani 1 1 d .
H3A H 0.5223 0.2695 0.3561 0.122 Uiso 1 1 calc R
C4 C 0.4773(7) 0.1198(9) 0.3297(4) 0.102(3) Uani 1 1 d .
H4A H 0.5252 0.1421 0.2992 0.123 Uiso 1 1 calc R
C5 C 0.4115(7) 0.0126(8) 0.3385(3) 0.095(2) Uani 1 1 d .
H5A H 0.4145 -0.0375 0.3143 0.113 Uiso 1 1 calc R
C6 C 0.3355(6) -0.0247(6) 0.3861(3) 0.0767(18) Uani 1 1 d .
C7 C 0.4912(9) 0.3393(9) 0.4556(8) 0.160(6) Uani 1 1 d .
H7A H 0.4801 0.3934 0.4375 0.241 Uiso 1 1 calc R
H7B H 0.5533 0.3400 0.4392 0.241 Uiso 1 1 calc R
H7C H 0.5031 0.3547 0.4955 0.241 Uiso 1 1 calc R
C8 C 0.2633(7) -0.1368(7) 0.3909(4) 0.090(2) Uani 1 1 d .
H8A H 0.2714 -0.1813 0.3647 0.108 Uiso 1 1 calc R
C9 C 0.1217(11) -0.3041(8) 0.4232(7) 0.155(5) Uani 1 1 d .
H9A H 0.0684 -0.3306 0.4529 0.232 Uiso 1 1 calc R
H9B H 0.1677 -0.3351 0.4272 0.232 Uiso 1 1 calc R
H9C H 0.0858 -0.3241 0.3870 0.232 Uiso 1 1 calc R
C10 C 0.1398(9) 0.1325(9) 0.3942(4) 0.121(4) Uani 1 1 d .
H10A H 0.2120 0.1882 0.3845 0.181 Uiso 1 1 calc R
H10B H 0.0882 0.1470 0.3757 0.181 Uiso 1 1 calc R
H10C H 0.1288 0.0633 0.3820 0.181 Uiso 1 1 calc R
O1 O 0.2721(3) 0.0322(3) 0.46558(18) 0.0634(10) Uani 1 1 d .
O2 O 0.3977(4) 0.2353(4) 0.4476(3) 0.0903(16) Uani 1 1 d .
O3 O 0.1253(3) 0.1312(3) 0.45515(14) 0.0537(9) Uani 1 1 d .
O4 O 0.3333 0.6667 0.3575(7) 0.158(5) Uani 1 3 d S
O5 O 0.4253(7) 0.7635(7) 0.2838(4) 0.155(3) Uani 1 1 d .
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
O5 Cl1 O5 116.5(3) 2_665 .
O5 Cl1 O5 116.5(3) 2_665 3_565
O5 Cl1 O5 116.5(3) . 3_565
O5 Cl1 O4 100.9(4) 2_665 .
O5 Cl1 O4 100.9(4) . .
O5 Cl1 O4 100.9(4) 3_565 .
C8 N1 C9 116.6(7) . .
C8 N1 Co2 127.4(6) . 8_556
C9 N1 Co2 116.0(5) . 8_556
O3 Co1 O3 97.13(12) 8_556 9_556
O3 Co1 O3 97.13(12) 8_556 7_556
O3 Co1 O3 97.13(12) 9_556 7_556
O3 Co1 O3 82.87(12) 8_556 3
O3 Co1 O3 180.000(1) 9_556 3
O3 Co1 O3 82.87(12) 7_556 3
O3 Co1 O3 82.87(12) 8_556 .
O3 Co1 O3 82.87(12) 9_556 .
O3 Co1 O3 180.0 7_556 .
O3 Co1 O3 97.13(12) 3 .
O3 Co1 O3 180.000(1) 8_556 2
O3 Co1 O3 82.87(12) 9_556 2
O3 Co1 O3 82.87(12) 7_556 2
O3 Co1 O3 97.13(12) 3 2
O3 Co1 O3 97.13(12) . 2
O1 Co2 O3 110.00(17) 9_556 8_556
O1 Co2 O1 165.58(10) 9_556 .
O3 Co2 O1 80.64(15) 8_556 .
O1 Co2 N1 86.7(2) 9_556 9_556
O3 Co2 N1 100.1(2) 8_556 9_556
O1 Co2 N1 101.4(2) . 9_556
O1 Co2 O3 78.11(15) 9_556 .
O3 Co2 O3 83.71(19) 8_556 .
O1 Co2 O3 93.91(16) . .
N1 Co2 O3 164.7(2) 9_556 .
O1 Co2 O2 97.43(19) 9_556 .
O3 Co2 O2 152.25(17) 8_556 .
O1 Co2 O2 71.61(17) . .
N1 Co2 O2 85.3(3) 9_556 .
O3 Co2 O2 98.31(18) . .
O1 C1 C2 118.3(6) . .
O1 C1 C6 122.6(6) . .
C2 C1 C6 119.0(6) . .
C3 C2 C1 122.1(8) . .
C3 C2 O2 125.2(7) . .
C1 C2 O2 112.6(6) . .
C4 C3 C2 119.4(8) . .
C5 C4 C3 122.6(8) . .
C4 C5 C6 119.8(8) . .
C8 C6 C1 125.3(6) . .
C8 C6 C5 117.5(7) . .
C1 C6 C5 117.1(7) . .
N1 C8 C6 126.4(7) . .
C1 O1 Co2 130.7(4) . 8_556
C1 O1 Co2 123.8(4) . .
Co2 O1 Co2 102.69(16) 8_556 .
C2 O2 C7 117.0(7) . .
C2 O2 Co2 112.3(4) . .
C7 O2 Co2 127.3(7) . .
C10 O3 Co2 117.9(5) . 9_556
C10 O3 Co1 124.0(5) . .
Co2 O3 Co1 98.22(15) 9_556 .
C10 O3 Co2 118.8(5) . .
Co2 O3 Co2 97.85(14) 9_556 .
Co1 O3 Co2 94.40(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O5 1.369(9) 2_665
Cl1 O5 1.369(9) .
Cl1 O5 1.369(9) 3_565
Cl1 O4 1.478(17) .
N1 C8 1.256(10) .
N1 C9 1.499(11) .
N1 Co2 2.105(6) 8_556
Co1 O3 2.109(3) 8_556
Co1 O3 2.109(3) 9_556
Co1 O3 2.109(3) 7_556
Co1 O3 2.109(3) 3
Co1 O3 2.109(3) .
Co1 O3 2.110(3) 2
Co2 O1 2.009(4) 9_556
Co2 O3 2.028(4) 8_556
Co2 O1 2.029(4) .
Co2 N1 2.105(6) 9_556
Co2 O3 2.154(4) .
Co2 O2 2.329(5) .
C1 O1 1.311(7) .
C1 C2 1.392(9) .
C1 C6 1.411(9) .
C2 C3 1.370(11) .
C2 O2 1.411(9) .
C3 C4 1.354(13) .
C4 C5 1.348(13) .
C5 C6 1.461(11) .
C6 C8 1.405(11) .
C7 O2 1.424(10) .
C10 O3 1.449(10) .
O1 Co2 2.009(4) 8_556
O3 Co2 2.028(4) 9_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 110.8 14.2
2 1.000 1.000 0.500 110.8 14.1
