#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023296.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_7023296
loop_
_publ_author_name
'Cao, Yanyuan'
'Chen, Yanmei'
'Li, Lei'
'Gao, Dandan'
'Liu, Wei'
'Hu, Hailiang'
'Li, Wu'
'Li, Yahong'
_publ_section_title
;
 A Co16 cluster and a 1-D Mn chain complex supported by benzohydroxamic
 acid.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10912
_journal_page_last               10918
_journal_paper_doi               10.1039/c3dt51140e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H42 Co3 N6 O12'
_chemical_formula_sum            'C3.5 H2.62 Co0.19 N0.37 O0.75'
_chemical_formula_weight         72.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.012(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   11.1144(8)
_cell_length_b                   10.4303(8)
_cell_length_c                   22.0911(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2546.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17607
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.7325
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4402
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51140e.txt
_cod_data_source_block           a
_cod_original_formula_sum        'C3.50 H2.62 Co0.19 N0.37 O0.75'
_cod_database_code               7023296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Co1 Co 1.0000 0.5000 0.0000 0.03449(14) Uani 1 2 d S
Co2 Co 0.83298(3) 0.68045(3) 0.068774(16) 0.03882(12) Uani 1 1 d .
O5 O 1.00822(16) 0.66131(16) 0.05184(8) 0.0379(4) Uani 1 1 d .
N1 N 1.0813(2) 0.6644(2) 0.10595(10) 0.0406(5) Uani 1 1 d .
O3 O 0.8132(2) 0.51090(18) 0.11203(9) 0.0536(5) Uani 1 1 d .
O1 O 1.18656(16) 0.42853(17) 0.01507(8) 0.0421(4) Uani 1 1 d .
O6 O 0.92891(18) 0.76123(19) 0.14773(9) 0.0496(5) Uani 1 1 d .
O4 O 0.95296(18) 0.39051(17) 0.07225(8) 0.0463(5) Uani 1 1 d .
N2 N 0.8036(2) 0.8535(2) 0.01893(10) 0.0412(5) Uani 1 1 d .
C21 C 0.7160(2) 0.9296(2) 0.03772(12) 0.0429(6) Uani 1 1 d .
N3 N 0.6710(2) 0.7548(2) 0.10014(11) 0.0481(6) Uani 1 1 d .
C3 C 1.0357(2) 0.7185(2) 0.15245(11) 0.0395(6) Uani 1 1 d .
O2 O 1.28945(18) 0.5608(2) 0.07999(10) 0.0592(6) Uani 1 1 d .
C27 C 0.6453(2) 0.8765(3) 0.08156(12) 0.0444(6) Uani 1 1 d .
C11 C 0.8349(3) 0.2952(2) 0.14325(12) 0.0427(6) Uani 1 1 d .
C2 C 1.2828(2) 0.4688(3) 0.04512(12) 0.0408(6) Uani 1 1 d .
C16 C 0.8886(3) 0.1775(3) 0.13735(14) 0.0543(8) Uani 1 1 d .
H16 H 0.9484 0.1679 0.1112 0.065 Uiso 1 1 calc R
C4 C 1.1155(3) 0.7296(3) 0.21102(12) 0.0487(7) Uani 1 1 d .
C10 C 0.8699(3) 0.4075(2) 0.10632(11) 0.0411(6) Uani 1 1 d .
C20 C 0.6954(3) 1.0548(3) 0.01625(14) 0.0524(7) Uani 1 1 d .
C23 C 0.5368(3) 1.0783(4) 0.08239(18) 0.0719(10) Uani 1 1 d .
H23 H 0.4772 1.1285 0.0972 0.086 Uiso 1 1 calc R
C12 C 0.7452(4) 0.3065(3) 0.18170(16) 0.0675(10) Uani 1 1 d .
H12 H 0.7058 0.3845 0.1850 0.081 Uiso 1 1 calc R
C17 C 0.8689(3) 0.8987(3) -0.02317(14) 0.0533(7) Uani 1 1 d .
H17 H 0.9275 0.8462 -0.0373 0.064 Uiso 1 1 calc R
C19 C 0.7670(3) 1.0998(3) -0.02694(17) 0.0671(10) Uani 1 1 d .
H19 H 0.7564 1.1826 -0.0421 0.081 Uiso 1 1 calc R
C9 C 1.0871(4) 0.8217(3) 0.25205(16) 0.0770(11) Uani 1 1 d .
H9 H 1.0189 0.8727 0.2434 0.092 Uiso 1 1 calc R
C15 C 0.8534(4) 0.0728(3) 0.17053(16) 0.0685(10) Uani 1 1 d .
H15 H 0.8890 -0.0068 0.1659 0.082 Uiso 1 1 calc R
C24 C 0.5543(3) 0.9502(3) 0.10440(14) 0.0571(8) Uani 1 1 d .
C14 C 0.7677(4) 0.0861(4) 0.20949(16) 0.0774(11) Uani 1 1 d .
H14 H 0.7459 0.0163 0.2321 0.093 Uiso 1 1 calc R
C5 C 1.2091(4) 0.6489(5) 0.22678(17) 0.0916(14) Uani 1 1 d .
H5 H 1.2255 0.5829 0.2005 0.110 Uiso 1 1 calc R
C28 C 0.6064(3) 0.7042(4) 0.14134(16) 0.0667(9) Uani 1 1 d .
H28 H 0.6235 0.6208 0.1545 0.080 Uiso 1 1 calc R
C22 C 0.6022(4) 1.1275(3) 0.04192(18) 0.0709(10) Uani 1 1 d .
H22 H 0.5880 1.2117 0.0294 0.085 Uiso 1 1 calc R
C6 C 1.2807(4) 0.6636(6) 0.2816(2) 0.127(2) Uani 1 1 d .
H6 H 1.3442 0.6070 0.2921 0.152 Uiso 1 1 calc R
C18 C 0.8530(3) 1.0219(3) -0.04703(17) 0.0678(10) Uani 1 1 d .
H18 H 0.9007 1.0508 -0.0764 0.081 Uiso 1 1 calc R
C25 C 0.4888(3) 0.8925(4) 0.14766(17) 0.0796(12) Uani 1 1 d .
H25 H 0.4278 0.9378 0.1641 0.095 Uiso 1 1 calc R
C13 C 0.7136(4) 0.2021(4) 0.21541(18) 0.0848(13) Uani 1 1 d .
H13 H 0.6551 0.2112 0.2423 0.102 Uiso 1 1 calc R
C1 C 1.3963(3) 0.3957(3) 0.03674(18) 0.0707(10) Uani 1 1 d .
H1A H 1.4613 0.4265 0.0651 0.106 Uiso 1 1 calc R
H1B H 1.4168 0.4077 -0.0040 0.106 Uiso 1 1 calc R
H1C H 1.3835 0.3061 0.0438 0.106 Uiso 1 1 calc R
C8 C 1.1599(5) 0.8379(4) 0.30582(18) 0.0927(14) Uani 1 1 d .
H8 H 1.1420 0.9019 0.3328 0.111 Uiso 1 1 calc R
C26 C 0.5144(3) 0.7703(5) 0.16563(18) 0.0840(12) Uani 1 1 d .
H26 H 0.4705 0.7310 0.1941 0.101 Uiso 1 1 calc R
C7 C 1.2584(4) 0.7605(6) 0.31993(17) 0.0989(15) Uani 1 1 d .
H7 H 1.3096 0.7742 0.3554 0.119 Uiso 1 1 calc R
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'
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 Co1 O5 180.00(8) . 3_765
O5 Co1 O4 91.28(7) . .
O5 Co1 O4 88.72(7) 3_765 .
O5 Co1 O4 88.72(7) . 3_765
O5 Co1 O4 91.28(7) 3_765 3_765
O4 Co1 O4 180.00(10) . 3_765
O5 Co1 O1 102.10(7) . .
O5 Co1 O1 77.90(7) 3_765 .
O4 Co1 O1 90.37(7) . .
O4 Co1 O1 89.63(7) 3_765 .
O5 Co1 O1 77.90(7) . 3_765
O5 Co1 O1 102.10(7) 3_765 3_765
O4 Co1 O1 89.63(7) . 3_765
O4 Co1 O1 90.37(7) 3_765 3_765
O1 Co1 O1 180.0 . 3_765
O5 Co2 O3 98.86(8) . .
O5 Co2 O6 77.37(7) . .
O3 Co2 O6 91.65(8) . .
O5 Co2 N2 94.96(8) . .
O3 Co2 N2 164.94(9) . .
O6 Co2 N2 97.22(8) . .
O5 Co2 N3 161.85(8) . .
O3 Co2 N3 91.54(9) . .
O6 Co2 N3 87.55(8) . .
N2 Co2 N3 76.77(9) . .
O5 Co2 O1 78.64(7) . 3_765
O3 Co2 O1 86.52(7) . 3_765
O6 Co2 O1 155.36(7) . 3_765
N2 Co2 O1 90.36(8) . 3_765
N3 Co2 O1 117.04(8) . 3_765
N1 O5 Co1 119.84(13) . .
N1 O5 Co2 109.19(14) . .
Co1 O5 Co2 101.41(8) . .
C3 N1 O5 116.5(2) . .
C10 O3 Co2 128.05(17) . .
C2 O1 Co2 128.65(16) . 3_765
C2 O1 Co1 134.21(17) . .
Co2 O1 Co1 92.29(7) 3_765 .
C3 O6 Co2 108.38(16) . .
C10 O4 Co1 129.80(17) . .
C17 N2 C21 118.0(2) . .
C17 N2 Co2 126.97(19) . .
C21 N2 Co2 114.60(18) . .
N2 C21 C20 122.7(3) . .
N2 C21 C27 116.5(2) . .
C20 C21 C27 120.8(3) . .
C28 N3 C27 117.9(3) . .
C28 N3 Co2 127.8(2) . .
C27 N3 Co2 113.50(19) . .
O6 C3 N1 121.5(2) . .
O6 C3 C4 120.8(2) . .
N1 C3 C4 117.7(2) . .
N3 C27 C24 122.7(3) . .
N3 C27 C21 117.2(2) . .
C24 C27 C21 120.1(3) . .
C16 C11 C12 118.9(3) . .
C16 C11 C10 120.3(3) . .
C12 C11 C10 120.8(3) . .
O2 C2 O1 125.4(2) . .
O2 C2 C1 118.5(3) . .
O1 C2 C1 116.1(2) . .
C11 C16 C15 120.0(3) . .
C11 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C5 C4 C9 119.1(3) . .
C5 C4 C3 123.0(3) . .
C9 C4 C3 117.8(3) . .
O4 C10 O3 125.7(2) . .
O4 C10 C11 117.4(2) . .
O3 C10 C11 116.8(2) . .
C19 C20 C21 117.6(3) . .
C19 C20 C22 125.4(3) . .
C21 C20 C22 117.0(3) . .
C22 C23 C24 122.1(3) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C11 C12 C13 120.2(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
N2 C17 C18 122.5(3) . .
N2 C17 H17 118.7 . .
C18 C17 H17 118.8 . .
C18 C19 C20 119.7(3) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C8 C9 C4 119.9(4) . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C14 C15 C16 120.6(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C25 C24 C27 117.2(3) . .
C25 C24 C23 125.0(3) . .
C27 C24 C23 117.8(3) . .
C15 C14 C13 119.8(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C4 C5 C6 120.7(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
N3 C28 C26 122.8(3) . .
N3 C28 H28 118.6 . .
C26 C28 H28 118.6 . .
C23 C22 C20 122.1(3) . .
C23 C22 H22 118.9 . .
C20 C22 H22 118.9 . .
C7 C6 C5 120.1(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 120.0 . .
C19 C18 C17 119.4(3) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C26 C25 C24 119.7(3) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C14 C13 C12 120.5(4) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C25 C26 C28 119.7(4) . .
C25 C26 H26 120.2 . .
C28 C26 H26 120.2 . .
C6 C7 C8 119.4(4) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0319(17) .
Co1 O5 2.0319(17) 3_765
Co1 O4 2.0735(17) .
Co1 O4 2.0735(17) 3_765
Co1 O1 2.1958(17) .
Co1 O1 2.1958(17) 3_765
Co2 O5 2.0313(18) .
Co2 O3 2.0330(19) .
Co2 O6 2.121(2) .
Co2 N2 2.121(2) .
Co2 N3 2.140(2) .
Co2 O1 2.1647(18) 3_765
O5 N1 1.374(3) .
N1 C3 1.319(3) .
O3 C10 1.262(3) .
O1 C2 1.270(3) .
O1 Co2 2.1647(18) 3_765
O6 C3 1.261(3) .
O4 C10 1.263(3) .
N2 C17 1.324(4) .
N2 C21 1.355(3) .
C21 C20 1.400(4) .
C21 C27 1.422(4) .
N3 C28 1.326(4) .
N3 C27 1.356(4) .
C3 C4 1.495(4) .
O2 C2 1.228(3) .
C27 C24 1.406(4) .
C11 C16 1.377(4) .
C11 C12 1.381(4) .
C11 C10 1.502(4) .
C2 C1 1.503(4) .
C16 C15 1.394(4) .
C16 H16 0.9300 .
C4 C5 1.355(5) .
C4 C9 1.379(4) .
C20 C19 1.386(5) .
C20 C22 1.447(5) .
C23 C22 1.314(5) .
C23 C24 1.428(5) .
C23 H23 0.9300 .
C12 C13 1.385(5) .
C12 H12 0.9300 .
C17 C18 1.393(4) .
C17 H17 0.9300 .
C19 C18 1.364(5) .
C19 H19 0.9300 .
C9 C8 1.375(5) .
C9 H9 0.9300 .
C15 C14 1.356(5) .
C15 H15 0.9300 .
C24 C25 1.397(5) .
C14 C13 1.364(5) .
C14 H14 0.9300 .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C28 C26 1.387(5) .
C28 H28 0.9300 .
C22 H22 0.9300 .
C6 C7 1.358(6) .
C6 H6 0.9300 .
C18 H18 0.9300 .
C25 C26 1.357(6) .
C25 H25 0.9300 .
C13 H13 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C8 C7 1.370(6) .
C8 H8 0.9300 .
C26 H26 0.9300 .
C7 H7 0.9300 .
