#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016999.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_7016999
loop_
_publ_author_name
'Zhang, Shu-Hua'
'Ma, Lu-Fang'
'Zou, Hua-Hong'
'Wang, Yin Guang'
'Liang, Hong'
'Zeng, Ming Hua'
_publ_section_title
;
 Anion induced diversification from heptanuclear to tetranuclear clusters:
 Syntheses, structures and magnetic properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11402
_journal_page_last               11409
_journal_paper_doi               10.1039/c1dt10517e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C96 H110 Cl2 Co7 N24 O33'
_chemical_formula_weight         2611.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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                   20.2022(10)
_cell_length_b                   20.2022(10)
_cell_length_c                   27.387(3)
_cell_measurement_reflns_used    2509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.89
_cell_volume                     9679.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART(Bruker 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4023
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0659
_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)+(0.1138P)²+49.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                2509
_reflns_number_total             3745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10517e.txt
_cod_data_source_block           com(NO:695915)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9679.8(12)
_cod_original_sg_symbol_H-M      'R-3 '
_cod_database_code               7016999
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
Co1 Co 0.3333 0.6667 0.1667 0.0406(4) Uani 1 6 d S
Co2 Co 0.24831(4) 0.75926(4) 0.16971(2) 0.0465(3) Uani 1 1 d .
O1 O 0.3393(2) 0.75890(19) 0.20450(13) 0.0518(9) Uani 1 1 d .
O2 O 0.1617(2) 0.6670(2) 0.20215(14) 0.0582(10) Uani 1 1 d .
N1 N 0.2564(3) 0.8221(2) 0.22832(16) 0.0542(11) Uani 1 1 d .
N2 N 0.3031(3) 0.8580(3) 0.30289(17) 0.0686(14) Uani 1 1 d .
H2B H 0.3282 0.8620 0.3292 0.082 Uiso 1 1 calc R
N3 N 0.1605(3) 0.7618(3) 0.13590(18) 0.0622(12) Uani 1 1 d .
N4 N 0.0374(3) 0.7227(3) 0.1410(2) 0.0833(17) Uani 1 1 d .
H4B H -0.0084 0.7012 0.1523 0.100 Uiso 1 1 calc R
C1 C 0.2290(3) 0.8679(3) 0.2475(3) 0.0657(16) Uani 1 1 d .
C2 C 0.1821(4) 0.8932(4) 0.2272(3) 0.090(2) Uani 1 1 d .
H2A H 0.1629 0.8796 0.1957 0.108 Uiso 1 1 calc R
C3 C 0.1656(5) 0.9388(5) 0.2555(4) 0.117(3) Uani 1 1 d .
H3A H 0.1325 0.9546 0.2437 0.141 Uiso 1 1 calc R
C4 C 0.1975(6) 0.9618(6) 0.3014(5) 0.131(4) Uani 1 1 d .
H4A H 0.1864 0.9943 0.3191 0.157 Uiso 1 1 calc R
C5 C 0.2452(6) 0.9389(5) 0.3222(4) 0.110(3) Uani 1 1 d .
H5A H 0.2663 0.9549 0.3531 0.132 Uiso 1 1 calc R
C6 C 0.2593(4) 0.8912(4) 0.2942(2) 0.0729(18) Uani 1 1 d .
C7 C 0.2996(3) 0.8176(3) 0.26245(19) 0.0561(13) Uani 1 1 d .
C8 C 0.3391(3) 0.7730(3) 0.2554(2) 0.0577(14) Uani 1 1 d .
H8A H 0.3911 0.8016 0.2676 0.069 Uiso 1 1 calc R
H8B H 0.3126 0.7251 0.2731 0.069 Uiso 1 1 calc R
C9 C 0.1419(4) 0.7920(4) 0.0965(3) 0.0713(17) Uani 1 1 d .
C10 C 0.1849(5) 0.8349(4) 0.0568(3) 0.096(2) Uani 1 1 d .
H10A H 0.2371 0.8525 0.0550 0.116 Uiso 1 1 calc R
C11 C 0.1479(9) 0.8504(7) 0.0203(4) 0.148(5) Uani 1 1 d .
H11A H 0.1739 0.8750 -0.0081 0.177 Uiso 1 1 calc R
C12 C 0.0703(9) 0.8288(8) 0.0261(6) 0.175(6) Uani 1 1 d .
H12A H 0.0477 0.8452 0.0031 0.210 Uiso 1 1 calc R
C13 C 0.0278(7) 0.7856(7) 0.0635(5) 0.153(5) Uani 1 1 d .
H13A H -0.0242 0.7688 0.0654 0.184 Uiso 1 1 calc R
C14 C 0.0643(5) 0.7670(5) 0.0992(3) 0.090(2) Uani 1 1 d .
C15 C 0.0969(3) 0.7202(4) 0.1603(2) 0.0647(16) Uani 1 1 d .
C16 C 0.0960(4) 0.6749(4) 0.2038(3) 0.0744(18) Uani 1 1 d .
H16A H 0.0960 0.7010 0.2335 0.089 Uiso 1 1 calc R
H16B H 0.0502 0.6250 0.2034 0.089 Uiso 1 1 calc R
Cl1 Cl 0.3333 0.6667 0.37957(12) 0.0862(9) Uani 1 3 d SD
O1W O 0.4738(9) 0.6161(7) 0.3855(5) 0.132(4) Uani 0.50 1 d PU
H1WA H 0.5219 0.6446 0.3882 0.198 Uiso 0.50 1 d PR
H1WB H 0.4734 0.5895 0.4096 0.198 Uiso 0.50 1 d PR
O3 O 0.377(2) 0.643(3) 0.3522(7) 0.58(3) Uani 1 1 d DU
O4 O 0.3333 0.6667 0.4314(4) 0.732(13) Uani 1 3 d SDU
O3W O 0.5816(7) 0.5467(5) 0.4602(4) 0.209(4) Uani 1 1 d .
H3WA H 0.6063 0.5589 0.4870 0.313 Uiso 1 1 d R
H3WB H 0.5959 0.5854 0.4419 0.313 Uiso 1 1 d R
O4W O 0.5000 0.5000 0.5000 0.261(8) Uani 1 2 d SU
H4W H 0.4740 0.4822 0.4740 0.392 Uiso 1 1 d R
O2W O 0.3333 0.6667 0.6667 0.176(8) Uani 1 6 d S
H2WA H 0.3333 0.6667 0.6977 0.264 Uiso 1 3 d SR
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'
Co Co 0.3494 0.9721 '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'
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 O1 97.38(12) 13_565 14_455
O1 Co1 O1 179.998(1) 13_565 .
O1 Co1 O1 82.62(12) 14_455 .
O1 Co1 O1 82.62(12) 13_565 2_665
O1 Co1 O1 179.997(1) 14_455 2_665
O1 Co1 O1 97.38(12) . 2_665
O1 Co1 O1 82.62(12) 13_565 3_565
O1 Co1 O1 82.62(12) 14_455 3_565
O1 Co1 O1 97.38(12) . 3_565
O1 Co1 O1 97.38(12) 2_665 3_565
O1 Co1 O1 97.38(13) 13_565 15
O1 Co1 O1 97.38(12) 14_455 15
O1 Co1 O1 82.62(12) . 15
O1 Co1 O1 82.62(12) 2_665 15
O1 Co1 O1 179.997(1) 3_565 15
O2 Co2 N1 98.75(17) 14_455 .
O2 Co2 O2 171.51(15) 14_455 .
N1 Co2 O2 89.47(17) . .
O2 Co2 N3 98.95(18) 14_455 .
N1 Co2 N3 98.36(19) . .
O2 Co2 N3 81.85(18) . .
O2 Co2 O1 91.96(15) 14_455 15
N1 Co2 O1 159.03(17) . 15
O2 Co2 O1 79.56(15) . 15
N3 Co2 O1 97.70(17) . 15
O2 Co2 O1 80.36(15) 14_455 .
N1 Co2 O1 80.94(16) . .
O2 Co2 O1 98.96(15) . .
N3 Co2 O1 178.92(17) . .
O1 Co2 O1 83.18(18) 15 .
C8 O1 Co2 116.7(3) . 14_455
C8 O1 Co2 111.0(3) . .
Co2 O1 Co2 97.48(14) 14_455 .
C8 O1 Co1 131.5(3) . .
Co2 O1 Co1 97.10(15) 14_455 .
Co2 O1 Co1 96.87(14) . .
C16 O2 Co2 117.7(4) . 15
C16 O2 Co2 109.8(3) . .
Co2 O2 Co2 102.57(16) 15 .
C7 N1 C1 106.0(5) . .
C7 N1 Co2 111.9(3) . .
C1 N1 Co2 142.0(4) . .
C7 N2 C6 107.5(5) . .
C7 N2 H2B 126.3 . .
C6 N2 H2B 126.3 . .
C15 N3 C9 106.5(5) . .
C15 N3 Co2 109.9(4) . .
C9 N3 Co2 143.5(4) . .
C15 N4 C14 106.3(6) . .
C15 N4 H4B 126.8 . .
C14 N4 H4B 126.8 . .
C6 C1 N1 108.4(6) . .
C6 C1 C2 120.4(6) . .
N1 C1 C2 131.1(6) . .
C3 C2 C1 117.3(8) . .
C3 C2 H2A 121.3 . .
C1 C2 H2A 121.3 . .
C2 C3 C4 120.8(9) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 123.2(8) . .
C5 C4 H4A 118.4 . .
C3 C4 H4A 118.4 . .
C6 C5 C4 115.5(9) . .
C6 C5 H5A 122.3 . .
C4 C5 H5A 122.3 . .
C5 C6 N2 131.3(7) . .
C5 C6 C1 122.7(8) . .
N2 C6 C1 106.0(5) . .
N1 C7 N2 112.1(5) . .
N1 C7 C8 121.9(5) . .
N2 C7 C8 126.0(5) . .
O1 C8 C7 107.8(4) . .
O1 C8 H8A 110.2 . .
C7 C8 H8A 110.2 . .
O1 C8 H8B 110.2 . .
C7 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
N3 C9 C14 107.8(6) . .
N3 C9 C10 131.5(7) . .
C14 C9 C10 120.5(7) . .
C11 C10 C9 118.0(10) . .
C11 C10 H10A 121.0 . .
C9 C10 H10A 121.0 . .
C10 C11 C12 119.6(11) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
C13 C12 C11 122.5(11) . .
C13 C12 H12A 118.7 . .
C11 C12 H12A 118.7 . .
C12 C13 C14 117.5(12) . .
C12 C13 H13A 121.2 . .
C14 C13 H13A 121.2 . .
N4 C14 C13 131.9(9) . .
N4 C14 C9 106.5(6) . .
C13 C14 C9 121.5(10) . .
N3 C15 N4 112.6(6) . .
N3 C15 C16 120.4(5) . .
N4 C15 C16 127.0(6) . .
O2 C16 C15 108.6(5) . .
O2 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
O2 C16 H16B 110.0 . .
C15 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
O3 Cl1 O3 94.2(13) 2_665 3_565
O3 Cl1 O3 94.2(13) 2_665 .
O3 Cl1 O3 94.2(13) 3_565 .
O3 Cl1 O4 122.3(10) 2_665 .
O3 Cl1 O4 122.3(10) 3_565 .
O3 Cl1 O4 122.3(10) . .
H1WA O1W H1WB 90.3 . .
H3WA O3W H3WB 111.3 . .
O3W O4W H4W 94.3 10_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.082(3) 13_565
Co1 O1 2.082(3) 14_455
Co1 O1 2.082(3) .
Co1 O1 2.082(3) 2_665
Co1 O1 2.082(3) 3_565
Co1 O1 2.082(3) 15
Co2 O2 1.973(4) 14_455
Co2 N1 2.002(4) .
Co2 O2 2.016(4) .
Co2 N3 2.024(5) .
Co2 O1 2.067(4) 15
Co2 O1 2.074(3) .
O1 C8 1.424(6) .
O1 Co2 2.067(4) 14_455
O2 C16 1.414(7) .
O2 Co2 1.973(4) 15
N1 C7 1.313(7) .
N1 C1 1.397(7) .
N2 C7 1.356(7) .
N2 C6 1.372(9) .
N2 H2B 0.8600 .
N3 C15 1.312(7) .
N3 C9 1.380(8) .
N4 C15 1.338(8) .
N4 C14 1.385(10) .
N4 H4B 0.8600 .
C1 C6 1.394(9) .
C1 C2 1.398(10) .
C2 C3 1.366(10) .
C2 H2A 0.9300 .
C3 C4 1.384(15) .
C3 H3A 0.9300 .
C4 C5 1.383(14) .
C4 H4A 0.9300 .
C5 C6 1.369(9) .
C5 H5A 0.9300 .
C7 C8 1.484(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.388(10) .
C9 C10 1.392(10) .
C10 C11 1.376(13) .
C10 H10A 0.9300 .
C11 C12 1.410(18) .
C11 H11A 0.9300 .
C12 C13 1.341(18) .
C12 H12A 0.9300 .
C13 C14 1.385(13) .
C13 H13A 0.9300 .
C15 C16 1.496(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
Cl1 O3 1.406(9) 2_665
Cl1 O3 1.406(9) 3_565
Cl1 O3 1.406(9) .
Cl1 O4 1.419(10) .
O1W H1WA 0.8503 .
O1W H1WB 0.8497 .
O3W H3WA 0.8501 .
O3W H3WB 0.8505 .
O4W O3W 1.800(12) 10_666
O4W H4W 0.8502 .
O2W H2WA 0.8499 .
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
N2 H2B O1W 0.86 1.94 2.791(13) 171.9 2_665
N4 H4B O3W 0.86 2.47 3.296(11) 161.9 17_455
