#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:28:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107935.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_7107935
loop_
_publ_author_name
'Jiong-Peng Zhao'
'Qian Yang'
'Zhong-Yi Liu'
'Ran Zhao'
'Bo-Wen Hu'
'Miao Du'
'Ze Chang'
'Xian-He Bu'
_publ_section_title
;
 A unique substituted Co(II)-formate coordination framework exhibits weak
 ferromagnetic single-chain-magnet like behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              6568
_journal_paper_doi               10.1039/c2cc31204b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C46 H48 Co8 N6 O27'
_chemical_formula_weight         1588.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.244(3)
_cell_length_b                   19.244(3)
_cell_length_c                   16.406(3)
_cell_measurement_reflns_used    45173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6075.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       'ω 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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47666
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0872
_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)+(0.0552P)²+38.8967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                2413
_reflns_number_total             2780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31204b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6076.1(17)
_cod_original_sg_symbol_H-M      P4(2)/mbc
_cod_database_code               7107935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27806(5) 0.91793(5) 0.89704(6) 0.0165(3) Uani 1 1 d . . .
Co2 Co 0.41514(5) 0.99674(5) 0.81139(6) 0.0151(3) Uani 1 1 d . . .
O1 O 0.2394(3) 1.0070(3) 0.8395(3) 0.0229(12) Uani 1 1 d . . .
O2 O 0.3344(3) 1.0656(3) 0.7989(3) 0.0224(13) Uani 1 1 d . . .
O4 O 0.3464(3) 0.9099(3) 0.7928(3) 0.0182(12) Uani 1 1 d . . .
O5 O 0.3756(3) 0.9773(3) 0.9321(3) 0.0209(12) Uani 1 1 d . . .
O6 O 0.2284(4) 0.9348(4) 1.0000 0.0221(18) Uani 1 2 d S . .
N1 N 0.1426(3) 1.1982(3) 0.6646(4) 0.0238(15) Uani 1 1 d . . .
C1 C 0.2699(4) 1.0541(4) 0.8017(5) 0.0174(17) Uani 1 1 d . . .
C2 C 0.2248(4) 1.1049(4) 0.7544(5) 0.0195(17) Uani 1 1 d . . .
C3 C 0.1540(5) 1.1093(5) 0.7669(6) 0.040(2) Uani 1 1 d . . .
H3A H 0.1324 1.0810 0.8052 0.048 Uiso 1 1 calc R . .
C4 C 0.1158(5) 1.1563(5) 0.7221(6) 0.043(3) Uani 1 1 d . . .
H4A H 0.0683 1.1591 0.7323 0.052 Uiso 1 1 calc R . .
C5 C 0.2105(4) 1.1917(5) 0.6523(5) 0.032(2) Uani 1 1 d . . .
H5A H 0.2306 1.2193 0.6122 0.038 Uiso 1 1 calc R . .
C6 C 0.2530(4) 1.1471(5) 0.6946(5) 0.030(2) Uani 1 1 d . . .
H6A H 0.3003 1.1452 0.6831 0.037 Uiso 1 1 calc R . .
C7 C 0.3453(5) 0.8027(5) 1.0000 0.020(2) Uani 1 2 d SD . .
C13 C 0.3573(4) 0.8573(4) 0.7500 0.016(2) Uani 1 2 d S . .
H13A H 0.3232 0.8232 0.7500 0.020 Uiso 1 2 calc SR . .
C14 C 0.3993(5) 0.9944(6) 1.0000 0.017(2) Uani 1 2 d S . .
H14A H 0.4385 1.0227 1.0000 0.021 Uiso 1 2 calc SR . .
C15 C 0.1559(10) 0.9552(13) 1.0000 0.094(7) Uani 1 2 d S . .
H15A H 0.1290 0.9210 0.9714 0.141 Uiso 0.50 1 calc PR . .
H15B H 0.1510 0.9994 0.9735 0.141 Uiso 0.50 1 calc PR . .
H15C H 0.1396 0.9587 1.0552 0.141 Uiso 0.50 1 calc PR . .
O7 O 0.4325(2) 1.0029(3) 0.6836(3) 0.0156(11) Uani 1 1 d . . .
C16 C 0.3747(4) 1.0042(4) 0.6303(5) 0.0269(19) Uani 1 1 d . . .
H16A H 0.3812 0.9704 0.5879 0.040 Uiso 1 1 calc R . .
H16B H 0.3705 1.0496 0.6065 0.040 Uiso 1 1 calc R . .
H16C H 0.3332 0.9935 0.6602 0.040 Uiso 1 1 calc R . .
O3 O 0.3291(3) 0.8266(3) 0.9320(3) 0.0267(13) Uani 1 1 d D A .
C8 C 0.3960(8) 0.7430(7) 0.9997(11) 0.053(6) Uani 0.712(15) 2 d SPGDU A -1
C9 C 0.4281(11) 0.7230(10) 0.9275(15) 0.044(5) Uani 0.356(7) 1 d PGDU A -1
H9A H 0.4186 0.7468 0.8794 0.053 Uiso 0.356(7) 1 calc PR A -1
C10 C 0.4743(11) 0.6675(11) 0.927(2) 0.087(8) Uani 0.356(7) 1 d PGDU A -1
H10A H 0.4958 0.6541 0.8788 0.104 Uiso 0.356(7) 1 calc PR A -1
N2 N 0.4884(9) 0.6319(8) 0.999(3) 0.111(9) Uani 0.712(15) 2 d SPGDU A -1
C11 C 0.4563(12) 0.6519(10) 1.071(2) 0.087(8) Uani 0.356(7) 1 d PGDU A -1
H11A H 0.4658 0.6281 1.1193 0.104 Uiso 0.356(7) 1 calc PR A -1
C12 C 0.4101(11) 0.7074(10) 1.0716(15) 0.044(5) Uani 0.356(7) 1 d PGDU A -1
H12A H 0.3886 0.7208 1.1199 0.053 Uiso 0.356(7) 1 calc PR A -1
C8' C 0.3754(18) 0.7305(9) 0.996(4) 0.053(6) Uani 0.144(7) 1 d PGDU A -2
C9' C 0.4404(16) 0.7199(15) 0.961(3) 0.044(5) Uani 0.144(7) 1 d PGDU A -2
H9'A H 0.4644 0.7570 0.9382 0.053 Uiso 0.144(7) 1 calc PR A -2
C10' C 0.470(2) 0.6538(18) 0.961(4) 0.087(8) Uani 0.144(7) 1 d PGU A -2
H10B H 0.5132 0.6467 0.9378 0.104 Uiso 0.144(7) 1 calc PR A -2
N2' N 0.434(3) 0.5984(14) 0.995(5) 0.111(9) Uani 0.144(7) 1 d PGU A -2
C11' C 0.369(3) 0.6090(8) 1.030(4) 0.087(8) Uani 0.144(7) 1 d PGU A -2
H11B H 0.3448 0.5719 1.0530 0.104 Uiso 0.144(7) 1 calc PR A -2
C12' C 0.340(2) 0.6750(8) 1.030(3) 0.044(5) Uani 0.144(7) 1 d PGDU A -2
H12B H 0.2960 0.6821 1.0534 0.053 Uiso 0.144(7) 1 calc PR A -2
O1W O 0.0000 1.0000 0.0000 0.135(9) Uani 1 4 d SU . .
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
O6 Co1 O1 94.6(3) . .
O6 Co1 O3 97.5(3) . .
O1 Co1 O3 167.8(2) . .
O6 Co1 O4 170.4(3) . .
O1 Co1 O4 85.3(2) . .
O3 Co1 O4 82.6(2) . .
O6 Co1 N1 98.3(3) . 11_467
O1 Co1 N1 88.7(2) . 11_467
O3 Co1 N1 90.5(2) . 11_467
O4 Co1 N1 91.4(2) . 11_467
O6 Co1 O5 95.8(2) . .
O1 Co1 O5 89.8(2) . .
O3 Co1 O5 88.0(2) . .
O4 Co1 O5 74.56(18) . .
N1 Co1 O5 165.9(2) 11_467 .
O2 Co2 O7 98.9(2) . 8_666
O2 Co2 O7 174.5(2) . 7_456
O7 Co2 O7 76.9(2) 8_666 7_456
O2 Co2 O7 89.1(2) . .
O7 Co2 O7 83.3(2) 8_666 .
O7 Co2 O7 86.81(19) 7_456 .
O2 Co2 O4 91.3(2) . .
O7 Co2 O4 167.71(19) 8_666 .
O7 Co2 O4 92.45(19) 7_456 .
O7 Co2 O4 90.02(19) . .
O2 Co2 O5 86.3(2) . .
O7 Co2 O5 110.17(19) 8_666 .
O7 Co2 O5 98.43(19) 7_456 .
O7 Co2 O5 166.30(19) . .
O4 Co2 O5 77.18(19) . .
O2 Co2 Co2 131.90(16) . 7_456
O7 Co2 Co2 88.39(13) 8_666 7_456
O7 Co2 Co2 45.14(13) 7_456 7_456
O7 Co2 Co2 44.30(13) . 7_456
O4 Co2 Co2 79.65(13) . 7_456
O5 Co2 Co2 135.37(15) . 7_456
C1 O1 Co1 130.8(5) . .
C1 O2 Co2 128.9(5) . .
C13 O4 Co2 127.2(5) . .
C13 O4 Co1 127.2(5) . .
Co2 O4 Co1 101.9(2) . .
C14 O5 Co2 130.2(5) . .
C14 O5 Co1 131.3(5) . .
Co2 O5 Co1 98.4(2) . .
C15 O6 Co1 120.81(19) . 10_557
C15 O6 Co1 120.81(19) . .
Co1 O6 Co1 118.3(4) 10_557 .
C5 N1 C4 115.4(7) . .
C5 N1 Co1 121.4(6) . 12_667
C4 N1 Co1 122.9(6) . 12_667
O1 C1 O2 127.6(7) . .
O1 C1 C2 116.9(7) . .
O2 C1 C2 115.5(6) . .
C3 C2 C6 117.1(7) . .
C3 C2 C1 121.9(7) . .
C6 C2 C1 120.9(7) . .
C4 C3 C2 119.3(8) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
N1 C4 C3 124.2(8) . .
N1 C4 H4A 117.9 . .
C3 C4 H4A 117.9 . .
N1 C5 C6 124.6(8) . .
N1 C5 H5A 117.7 . .
C6 C5 H5A 117.7 . .
C5 C6 C2 119.4(8) . .
C5 C6 H6A 120.3 . .
C2 C6 H6A 120.3 . .
O3 C7 O3 127.0(8) . 10_557
O3 C7 C8 116.1(8) . .
O3 C7 C8 116.5(8) 10_557 .
O3 C7 C8' 113(2) . .
O3 C7 C8' 118(2) 10_557 .
C8 C7 C8' 17.9(18) . .
O3 C7 C8' 118(2) . 10_557
O3 C7 C8' 113(2) 10_557 10_557
C8 C7 C8' 17.9(18) . 10_557
C8' C7 C8' 5(4) . 10_557
O4 C13 O4 126.1(10) . 7_456
O4 C13 H13A 116.9 . .
O4 C13 H13A 116.9 7_456 .
O5 C14 O5 126.4(10) . 10_557
O5 C14 H14A 116.8 . .
O5 C14 H14A 116.8 10_557 .
O6 C15 H15A 109.5 . .
O6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O7 Co2 121.5(5) . 8_666
C16 O7 Co2 120.2(5) . 7_456
Co2 O7 Co2 102.9(2) 8_666 7_456
C16 O7 Co2 119.2(4) . .
Co2 O7 Co2 96.1(2) 8_666 .
Co2 O7 Co2 90.56(19) 7_456 .
O7 C16 H16A 109.5 . .
O7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C7 O3 Co1 132.3(5) . .
C9 C8 C12 120.0 . .
C9 C8 C7 120.1(4) . .
C12 C8 C7 119.9(4) . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
N2 C10 C9 120.0 . .
N2 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 N2 C11 120.0 . .
C12 C11 N2 120.0 . .
C12 C11 H11A 120.0 . .
N2 C11 H11A 120.0 . .
C11 C12 C8 120.0 . .
C11 C12 H12A 120.0 . .
C8 C12 H12A 120.0 . .
C9' C8' C12' 120.0 . .
C9' C8' C7 120.0(4) . .
C12' C8' C7 120.0(4) . .
C8' C9' C10' 120.0 . .
C8' C9' H9'A 120.0 . .
C10' C9' H9'A 120.0 . .
N2' C10' C9' 120.0 . .
N2' C10' H10B 120.0 . .
C9' C10' H10B 120.0 . .
C10' N2' C11' 120.0 . .
C12' C11' N2' 120.0 . .
C12' C11' H11B 120.0 . .
N2' C11' H11B 120.0 . .
C11' C12' C8' 120.0 . .
C11' C12' H12B 120.0 . .
C8' C12' H12B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 1.968(4) .
Co1 O1 2.094(5) .
Co1 O3 2.094(5) .
Co1 O4 2.162(5) .
Co1 N1 2.178(6) 11_467
Co1 O5 2.271(5) .
Co2 O2 2.053(5) .
Co2 O7 2.086(5) 8_666
Co2 O7 2.094(5) 7_456
Co2 O7 2.126(5) .
Co2 O4 2.153(5) .
Co2 O5 2.154(5) .
Co2 Co2 2.998(2) 7_456
O1 C1 1.245(9) .
O2 C1 1.261(9) .
O4 C13 1.250(7) .
O5 C14 1.248(7) .
O6 C15 1.45(2) .
O6 Co1 1.968(4) 10_557
N1 C5 1.327(10) .
N1 C4 1.344(11) .
N1 Co1 2.178(6) 12_667
C1 C2 1.521(10) .
C2 C3 1.379(12) .
C2 C6 1.385(11) .
C3 C4 1.378(12) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.374(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O3 1.246(5) .
C7 O3 1.246(5) 10_557
C7 C8 1.508(6) .
C7 C8' 1.507(7) .
C7 C8' 1.507(7) 10_557
C13 O4 1.250(7) 7_456
C13 H13A 0.9300 .
C14 O5 1.248(7) 10_557
C14 H14A 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O7 C16 1.416(9) .
O7 Co2 2.086(5) 8_666
O7 Co2 2.094(5) 7_456
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C8 C9 1.3900 .
C8 C12 1.3900 .
C9 C10 1.3900 .
C9 H9A 0.9300 .
C10 N2 1.3900 .
C10 H10A 0.9300 .
N2 C11 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C8' C9' 1.3900 .
C8' C12' 1.3900 .
C9' C10' 1.3900 .
C9' H9'A 0.9300 .
C10' N2' 1.3900 .
C10' H10B 0.9300 .
N2' C11' 1.3900 .
C11' C12' 1.3900 .
C11' H11B 0.9300 .
C12' H12B 0.9300 .
