#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/08/4000891.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_4000891
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            'C54 H60 Cl2 Co7 N24 O20'
_chemical_formula_weight         1848.67
_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                   14.1074(8)
_cell_length_b                   14.1074(8)
_cell_length_c                   23.882(3)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.38
_cell_volume                     4116.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15322
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.5893
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_refine_diff_density_max         2.546
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0771
_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)+(0.1592P)²+21.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                1957
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1011229_si_002.cif
_cod_data_source_block           3
_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               4000891
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 0.2981(2) 0.0547(10) Uani 1 3 d S
Co1 Co 0.0000 0.0000 0.5000 0.0207(5) Uani 1 6 d S
Co2 Co 0.25665(7) 0.11244(8) 0.51168(4) 0.0290(4) Uani 1 1 d .
O1 O 0.2753(4) 0.2443(4) 0.46741(19) 0.0318(11) Uani 1 1 d .
O2 O 0.4007(4) 0.1636(4) 0.4508(2) 0.0401(13) Uani 1 1 d .
O4 O 0.3333 0.6667 0.3639(6) 0.091(5) Uani 1 3 d S
N1 N 0.1874(5) 0.3718(5) 0.4246(3) 0.0404(15) Uani 1 1 d .
N2 N 0.1296(4) 0.1276(4) 0.5448(2) 0.0247(11) Uani 1 1 d U
N3 N 0.1235(11) 0.1392(11) 0.5973(6) 0.116(4) Uani 1 1 d U
N4 N 0.1396(12) 0.1762(12) 0.6496(4) 0.122(4) Uani 1 1 d U
C1 C 0.3405(5) 0.2826(5) 0.4233(3) 0.0274(14) Uani 1 1 d .
C2 C 0.4114(5) 0.2429(6) 0.4130(3) 0.0358(16) Uani 1 1 d .
C3 C 0.4830(6) 0.2787(7) 0.3682(3) 0.0445(19) Uani 1 1 d .
H3C H 0.5308 0.2506 0.3620 0.053 Uiso 1 1 calc R
C4 C 0.4838(7) 0.3579(8) 0.3318(3) 0.051(2) Uani 1 1 d .
H4C H 0.5328 0.3835 0.3009 0.062 Uiso 1 1 calc R
C5 C 0.4156(6) 0.3976(7) 0.3404(3) 0.0450(19) Uani 1 1 d .
H5A H 0.4174 0.4512 0.3156 0.054 Uiso 1 1 calc R
C6 C 0.3405(6) 0.3600(6) 0.3863(3) 0.0368(17) Uani 1 1 d .
C7 C 0.4920(6) 0.1484(7) 0.4586(4) 0.055(2) Uani 1 1 d .
H7A H 0.5409 0.1776 0.4262 0.082 Uiso 1 1 calc R
H7B H 0.4665 0.0701 0.4625 0.082 Uiso 1 1 calc R
H7C H 0.5316 0.1870 0.4925 0.082 Uiso 1 1 calc R
C8 C 0.2653(6) 0.4013(6) 0.3895(3) 0.0402(17) Uani 1 1 d .
H8A H 0.2747 0.4554 0.3630 0.048 Uiso 1 1 calc R
C9 C 0.1139(8) 0.4198(8) 0.4188(4) 0.060(3) Uani 1 1 d .
H9A H 0.0578 0.3901 0.4481 0.090 Uiso 1 1 calc R
H9B H 0.0786 0.4010 0.3820 0.090 Uiso 1 1 calc R
H9C H 0.1573 0.4996 0.4225 0.090 Uiso 1 1 calc R
O5 O 0.4197(7) 0.6500(8) 0.2879(4) 0.099(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'
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
O5 Cl1 O5 116.9(3) 2_665 3_565
O5 Cl1 O5 116.9(3) 2_665 .
O5 Cl1 O5 116.9(3) 3_565 .
O5 Cl1 O4 100.2(4) 2_665 .
O5 Cl1 O4 100.2(4) 3_565 .
O5 Cl1 O4 100.2(4) . .
N2 Co1 N2 180.000(1) . 7_556
N2 Co1 N2 83.55(18) . 8_556
N2 Co1 N2 96.45(18) 7_556 8_556
N2 Co1 N2 83.55(18) . 9_556
N2 Co1 N2 96.45(18) 7_556 9_556
N2 Co1 N2 96.45(18) 8_556 9_556
N2 Co1 N2 96.45(18) . 3
N2 Co1 N2 83.55(18) 7_556 3
N2 Co1 N2 83.55(18) 8_556 3
N2 Co1 N2 180.000(1) 9_556 3
N2 Co1 N2 96.45(18) . 2
N2 Co1 N2 83.55(18) 7_556 2
N2 Co1 N2 180.000(1) 8_556 2
N2 Co1 N2 83.55(18) 9_556 2
N2 Co1 N2 96.45(18) 3 2
O1 Co2 O1 162.95(10) 8_556 .
O1 Co2 N2 111.5(2) 8_556 .
O1 Co2 N2 80.06(19) . .
O1 Co2 N1 87.9(2) 8_556 8_556
O1 Co2 N1 102.8(2) . 8_556
N2 Co2 N1 100.1(2) . 8_556
O1 Co2 N2 77.82(19) 8_556 8_556
O1 Co2 N2 91.91(19) . 8_556
N2 Co2 N2 82.4(3) . 8_556
N1 Co2 N2 165.3(2) 8_556 8_556
O1 Co2 O2 95.24(19) 8_556 .
O1 Co2 O2 72.26(19) . .
N2 Co2 O2 152.3(2) . .
N1 Co2 O2 87.6(2) 8_556 .
N2 Co2 O2 96.9(2) 8_556 .
C1 O1 Co2 130.2(4) . 9_556
C1 O1 Co2 122.1(4) . .
Co2 O1 Co2 104.2(2) 9_556 .
C2 O2 C7 117.8(6) . .
C2 O2 Co2 112.8(4) . .
C7 O2 Co2 126.5(5) . .
C8 N1 C9 117.9(7) . .
C8 N1 Co2 127.2(5) . 9_556
C9 N1 Co2 114.9(5) . 9_556
N3 N2 Co2 120.5(7) . .
N3 N2 Co1 121.7(7) . .
Co2 N2 Co1 98.3(2) . .
N3 N2 Co2 119.0(7) . 9_556
Co2 N2 Co2 97.1(2) . 9_556
Co1 N2 Co2 94.5(2) . 9_556
N2 N3 N4 165.3(14) . .
O1 C1 C2 117.9(6) . .
O1 C1 C6 123.3(6) . .
C2 C1 C6 118.8(6) . .
C3 C2 O2 124.4(7) . .
C3 C2 C1 122.0(7) . .
O2 C2 C1 113.6(6) . .
C2 C3 C4 118.8(8) . .
C5 C4 C3 120.7(7) . .
C4 C5 C6 120.8(8) . .
C1 C6 C5 118.9(7) . .
C1 C6 C8 124.4(7) . .
C5 C6 C8 116.7(7) . .
N1 C8 C6 126.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O5 1.373(8) 2_665
Cl1 O5 1.373(8) 3_565
Cl1 O5 1.373(8) .
Cl1 O4 1.573(15) .
Co1 N2 2.107(5) .
Co1 N2 2.107(5) 7_556
Co1 N2 2.107(5) 8_556
Co1 N2 2.107(5) 9_556
Co1 N2 2.107(5) 3
Co1 N2 2.107(5) 2
Co2 O1 2.006(5) 8_556
Co2 O1 2.039(5) .
Co2 N2 2.066(5) .
Co2 N1 2.081(6) 8_556
Co2 N2 2.192(5) 8_556
Co2 O2 2.301(5) .
O1 C1 1.323(8) .
O1 Co2 2.006(5) 9_556
O2 C2 1.385(9) .
O2 C7 1.420(9) .
N1 C8 1.275(10) .
N1 C9 1.503(10) .
N1 Co2 2.081(6) 9_556
N2 N3 1.272(14) .
N2 Co2 2.192(5) 9_556
N3 N4 1.329(16) .
C1 C2 1.391(10) .
C1 C6 1.405(10) .
C2 C3 1.382(11) .
C3 C4 1.411(12) .
C4 C5 1.349(12) .
C5 C6 1.429(10) .
C6 C8 1.445(11) .
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
