#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200424.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_7200424
loop_
_publ_author_name
'Shu-Hua Zhang'
'You Song'
'Hong Liang'
'Ming-Hua Zeng'
_publ_section_title
;
 Microwave-assisted synthesis, crystal structure and properties of a
 disc-like heptanuclear Co(II) cluster and a heterometallic cubanic
 Co(II) cluster
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              865
_journal_page_last               872
_journal_paper_doi               10.1039/b815675a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C54 H66 Cl2 Co7 N6 O26'
_chemical_formula_weight         1698.54
_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                   14.1188(11)
_cell_length_b                   14.1188(11)
_cell_length_c                   9.6675(15)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.69
_cell_volume                     1668.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0877
_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)+(0.0471P)²+22.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2457
_reflns_number_gt                1452
_reflns_number_total             1975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815675a.txt
_cod_data_source_block           689515
_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_Hall     ' -P 3'
_cod_original_sg_symbol_H-M      'P-3 '
_cod_database_code               7200424
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 0.0889(9) 0.3437(8) 0.7011(12) 0.048(3) Uani 1 1 d . . .
C2 C 0.2017(10) 0.4058(10) 0.7328(14) 0.061(3) Uani 1 1 d . . .
C3 C 0.2364(13) 0.4696(12) 0.8500(17) 0.083(5) Uani 1 1 d . . .
H3A H 0.3106 0.5087 0.8714 0.099 Uiso 1 1 calc R . .
C4 C 0.1619(14) 0.4759(13) 0.9355(18) 0.089(5) Uani 1 1 d . . .
H4A H 0.1859 0.5225 1.0116 0.107 Uiso 1 1 calc R . .
C5 C 0.0545(14) 0.4147(12) 0.9089(16) 0.080(4) Uani 1 1 d . . .
H5A H 0.0052 0.4162 0.9713 0.096 Uiso 1 1 calc R . .
C6 C 0.0133(10) 0.3479(10) 0.7900(13) 0.058(3) Uani 1 1 d . . .
C7 C -0.1029(11) 0.2899(10) 0.7656(16) 0.071(4) Uani 1 1 d . . .
H7A H -0.1451 0.3041 0.8268 0.085 Uiso 1 1 calc R . .
C8 C 0.3813(12) 0.4572(17) 0.645(2) 0.135(8) Uani 1 1 d . . .
H8A H 0.4147 0.4355 0.5751 0.202 Uiso 1 1 calc R . .
H8B H 0.4073 0.4507 0.7347 0.202 Uiso 1 1 calc R . .
H8C H 0.4000 0.5318 0.6303 0.202 Uiso 1 1 calc R . .
C9 C 0.0103(16) 0.1448(15) 0.244(3) 0.137(9) Uani 1 1 d . . .
H9A H 0.0625 0.1313 0.1975 0.205 Uiso 1 1 calc R . .
H9B H 0.0236 0.2165 0.2201 0.205 Uiso 1 1 calc R . .
H9C H -0.0623 0.0912 0.2157 0.205 Uiso 1 1 calc R . .
Cl1 Cl -0.3333 0.3333 0.6843(8) 0.0790(18) Uani 1 3 d S . .
Co1 Co 0.0000 0.0000 0.5000 0.0476(9) Uani 1 6 d S . .
Co2 Co -0.08719(11) 0.16555(11) 0.52235(17) 0.0481(5) Uani 1 1 d . . .
O1 O 0.0592(6) 0.2838(6) 0.5868(8) 0.0510(19) Uani 1 1 d . . .
O2 O 0.2660(7) 0.3887(7) 0.6395(10) 0.070(2) Uani 1 1 d . . .
O3 O 0.0210(6) 0.1381(6) 0.3923(9) 0.0507(18) Uani 1 1 d . . .
N1 N -0.1540(8) 0.2218(8) 0.6704(11) 0.062(3) Uani 1 1 d . . .
H1 H -0.2277 0.1868 0.6831 0.093 Uiso 1 1 d R . .
O4 O -0.3564(14) 0.2229(14) 0.635(2) 0.207(9) Uani 1 1 d . . .
O5 O -0.3333 0.3333 0.829(2) 0.134(9) 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'
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'
N N 0.0061 0.0033 '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 122.4(10) . . ?
O1 C1 C2 118.3(11) . . ?
C6 C1 C2 119.3(11) . . ?
C3 C2 O2 126.9(12) . . ?
C3 C2 C1 120.4(13) . . ?
O2 C2 C1 112.6(11) . . ?
C4 C3 C2 120.2(14) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.8(15) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 122.8(15) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C5 117.4(12) . . ?
C1 C6 C7 123.6(11) . . ?
C5 C6 C7 119.0(13) . . ?
N1 C7 C6 127.3(12) . . ?
N1 C7 H7A 116.3 . . ?
C6 C7 H7A 116.3 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 Cl1 O4 108.6(10) . . ?
O5 Cl1 O4 108.6(10) . 2_565 ?
O4 Cl1 O4 110.3(10) . 2_565 ?
O5 Cl1 O4 108.6(10) . 3_455 ?
O4 Cl1 O4 110.3(10) . 3_455 ?
O4 Cl1 O4 110.3(10) 2_565 3_455 ?
O3 Co1 O3 82.5(3) 5_556 3 ?
O3 Co1 O3 180.0(4) 5_556 2 ?
O3 Co1 O3 97.5(3) 3 2 ?
O3 Co1 O3 97.5(3) 5_556 4_556 ?
O3 Co1 O3 82.5(3) 3 4_556 ?
O3 Co1 O3 82.5(3) 2 4_556 ?
O3 Co1 O3 82.5(3) 5_556 . ?
O3 Co1 O3 97.5(3) 3 . ?
O3 Co1 O3 97.5(3) 2 . ?
O3 Co1 O3 180.000(1) 4_556 . ?
O3 Co1 O3 97.5(3) 5_556 6_556 ?
O3 Co1 O3 180.0(2) 3 6_556 ?
O3 Co1 O3 82.5(3) 2 6_556 ?
O3 Co1 O3 97.5(3) 4_556 6_556 ?
O3 Co1 O3 82.5(3) . 6_556 ?
O1 Co2 O3 108.7(3) . 6_556 ?
O1 Co2 O1 167.12(17) . 6_556 ?
O3 Co2 O1 80.1(3) 6_556 6_556 ?
O1 Co2 N1 86.8(3) . . ?
O3 Co2 N1 101.4(4) 6_556 . ?
O1 Co2 N1 100.9(4) 6_556 . ?
O1 Co2 O3 78.6(3) . . ?
O3 Co2 O3 82.3(4) 6_556 . ?
O1 Co2 O3 93.7(3) 6_556 . ?
N1 Co2 O3 165.3(4) . . ?
O1 Co2 O2 98.5(3) . 6_556 ?
O3 Co2 O2 151.8(3) 6_556 6_556 ?
O1 Co2 O2 71.8(3) 6_556 6_556 ?
N1 Co2 O2 87.3(4) . 6_556 ?
O3 Co2 O2 96.0(3) . 6_556 ?
C1 O1 Co2 131.1(7) . . ?
C1 O1 Co2 122.2(7) . 5_556 ?
Co2 O1 Co2 102.8(3) . 5_556 ?
C2 O2 C8 118.9(12) . . ?
C2 O2 Co2 113.6(7) . 5_556 ?
C8 O2 Co2 127.4(10) . 5_556 ?
C9 O3 Co2 116.3(9) . 5_556 ?
C9 O3 Co1 125.5(9) . . ?
Co2 O3 Co1 99.0(3) 5_556 . ?
C9 O3 Co2 117.3(9) . . ?
Co2 O3 Co2 98.0(3) 5_556 . ?
Co1 O3 Co2 95.4(3) . . ?
C7 N1 Co2 126.6(9) . . ?
C7 N1 H1 112.2 . . ?
Co2 N1 H1 120.0 . . ?
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 1.326(13) . ?
C1 C6 1.394(16) . ?
C1 C2 1.415(16) . ?
C2 C3 1.377(19) . ?
C2 O2 1.383(15) . ?
C3 C4 1.38(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.415(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.439(18) . ?
C7 N1 1.264(16) . ?
C7 H7A 0.9300 . ?
C8 O2 1.420(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O3 1.45(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Cl1 O5 1.40(2) . ?
Cl1 O4 1.503(17) . ?
Cl1 O4 1.503(17) 2_565 ?
Cl1 O4 1.503(17) 3_455 ?
Co1 O3 2.096(8) 5_556 ?
Co1 O3 2.096(8) 3 ?
Co1 O3 2.096(8) 2 ?
Co1 O3 2.096(8) 4_556 ?
Co1 O3 2.096(8) . ?
Co1 O3 2.096(8) 6_556 ?
Co2 O1 1.999(7) . ?
Co2 O3 2.040(8) 6_556 ?
Co2 O1 2.054(7) 6_556 ?
Co2 N1 2.078(10) . ?
Co2 O3 2.157(8) . ?
Co2 O2 2.328(9) 6_556 ?
O1 Co2 2.054(7) 5_556 ?
O2 Co2 2.328(9) 5_556 ?
O3 Co2 2.040(8) 5_556 ?
N1 H1 0.9101 . ?
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 H1 O4 0.91 2.17 2.89(2) 135.1 .
