#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109711.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_7109711
loop_
_publ_author_name
'Ji-Yong Zou'
'Wei Shi'
'Na Xu'
'Lei-Lei Li'
'Jin-Kui Tang'
'Hong-Ling Gao'
'Jian-Zhong Cui'
'Peng Cheng'
_publ_section_title
;
 A homospin cobalt(II) topological ferrimagnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              8226
_journal_paper_doi               10.1039/c3cc43642j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C12 H19 Co3 N10 O12.5'
_chemical_formula_weight         680.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   15.6139(8)
_cell_length_b                   18.3439(11)
_cell_length_c                   34.336(3)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1633
_cell_measurement_theta_min      2.6037
_cell_volume                     9834.5(12)
_computing_cell_refinement       CRYSALISPRO
_computing_data_collection       CRYSALISPRO
_computing_data_reduction        CRYSALISPRO
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0490
_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)+(0.0766P)²+80.6320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                1675
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43642j.txt
_cod_data_source_block           p110526e
_cod_original_cell_volume        9834.5(11)
_cod_original_sg_symbol_H-M      Fddd
_cod_original_formula_sum        'C12 H19 Co3 N10 O12.50'
_cod_database_code               7109711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.50379(5) 0.61040(4) 0.48158(2) 0.0171(3) Uani 1 1 d .
Co2 Co 0.8750 0.3750 0.56079(3) 0.0193(3) Uani 1 2 d S
N3 N 0.6760(3) 0.5568(3) 0.50860(15) 0.0207(12) Uani 1 1 d .
O4 O 0.8323(3) 0.5892(2) 0.52589(14) 0.0277(11) Uani 1 1 d .
C3 C 0.7201(4) 0.5055(3) 0.52759(18) 0.0192(13) Uani 1 1 d .
C4 C 0.8093(4) 0.5272(3) 0.53810(19) 0.0222(14) Uani 1 1 d .
O1 O 0.7407(2) 0.3483(2) 0.56220(13) 0.0251(10) Uani 1 1 d .
O2 O 0.6002(3) 0.3416(2) 0.55570(13) 0.0256(10) Uani 1 1 d .
N1 N 0.5880(3) 0.4692(2) 0.52115(15) 0.0184(11) Uani 1 1 d .
O3 O 0.8543(3) 0.4873(2) 0.55976(14) 0.0306(11) Uani 1 1 d .
C1 C 0.6700(4) 0.3738(3) 0.55281(17) 0.0172(12) Uani 1 1 d .
N2 N 0.5957(3) 0.5348(2) 0.50529(15) 0.0209(12) Uani 1 1 d .
C2 C 0.6645(3) 0.4488(3) 0.53534(18) 0.0185(13) Uani 1 1 d .
N5 N 0.8750 0.3750 0.6209(2) 0.0218(16) Uani 1 2 d S
O5 O 0.8750 0.3750 0.5007(2) 0.053(2) Uani 1 2 d SD
N4 N 0.8310(3) 0.3802(3) 0.68250(15) 0.0239(12) Uani 1 1 d .
C5 C 0.8093(4) 0.3834(3) 0.64594(17) 0.0226(14) Uani 1 1 d .
H5A H 0.7531 0.3909 0.6378 0.027 Uiso 1 1 calc R
O6 O 0.7677(4) 0.3076(3) 0.45192(19) 0.0513(15) Uani 1 1 d G
H6A H 0.7900 0.2670 0.4458 0.077 Uiso 1 1 d G
H6B H 0.7251 0.3004 0.4669 0.077 Uiso 1 1 d G
O7 O 0.3750 0.7590(4) 0.3750 0.074(3) Uani 1 2 d S
N6 N 0.7380(8) 0.3750 0.3750 0.077(4) Uani 1 2 d S
H6C H 0.7718 0.3533 0.3928 0.092 Uiso 0.50 1 calc PR
H6D H 0.7718 0.3967 0.3572 0.092 Uiso 0.50 1 calc PR
C6 C 0.6830(8) 0.4309(8) 0.3945(4) 0.114(5) Uani 1 1 d .
H6E H 0.6566 0.4612 0.3751 0.171 Uiso 1 1 calc R
H6F H 0.7176 0.4604 0.4114 0.171 Uiso 1 1 calc R
H6G H 0.6395 0.4069 0.4095 0.171 Uiso 1 1 calc R
O8 O 0.6250 0.4722(15) 0.6250 0.030(6) Uani 0.25 2 d SP
O9 O 0.6250 0.5988(14) 0.6250 0.071(13) Uani 0.25 2 d SP
H6 H 0.843(4) 0.353(4) 0.4841(16) 0.05(2) Uiso 1 1 d 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'
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'
O O 0.0106 0.0060 '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
N1 Co1 N4 115.3(2) 17_666 20_565
N1 Co1 N3 154.9(2) 17_666 2_665
N4 Co1 N3 89.7(2) 20_565 2_665
N1 Co1 N2 91.41(18) 17_666 .
N4 Co1 N2 88.5(2) 20_565 .
N3 Co1 N2 87.17(18) 2_665 .
N1 Co1 O4 84.57(17) 17_666 2_665
N4 Co1 O4 150.20(19) 20_565 2_665
N3 Co1 O4 73.26(17) 2_665 2_665
N2 Co1 O4 114.23(19) . 2_665
N1 Co1 O2 75.40(17) 17_666 17_666
N4 Co1 O2 85.68(18) 20_565 17_666
N3 Co1 O2 110.29(17) 2_665 17_666
N2 Co1 O2 161.51(18) . 17_666
O4 Co1 O2 77.93(17) 2_665 17_666
N5 Co2 O5 180.000(1) . .
N5 Co2 O3 90.98(13) . 14_655
O5 Co2 O3 89.02(13) . 14_655
N5 Co2 O3 90.98(13) . .
O5 Co2 O3 89.02(13) . .
O3 Co2 O3 178.0(3) 14_655 .
N5 Co2 O1 88.72(12) . .
O5 Co2 O1 91.28(12) . .
O3 Co2 O1 85.80(16) 14_655 .
O3 Co2 O1 94.25(16) . .
N5 Co2 O1 88.72(12) . 14_655
O5 Co2 O1 91.28(12) . 14_655
O3 Co2 O1 94.25(16) 14_655 14_655
O3 Co2 O1 85.80(16) . 14_655
O1 Co2 O1 177.4(2) . 14_655
N2 N3 C3 108.5(5) . .
N2 N3 Co1 132.9(4) . 2_665
C3 N3 Co1 117.2(4) . 2_665
C4 O4 Co1 115.4(4) . 2_665
N3 C3 C2 107.4(5) . .
N3 C3 C4 114.3(5) . .
C2 C3 C4 137.8(6) . .
O3 C4 O4 124.2(6) . .
O3 C4 C3 120.6(5) . .
O4 C4 C3 115.1(5) . .
C1 O1 Co2 140.7(4) . .
C1 O2 Co1 113.7(4) . 17_666
N2 N1 C2 108.7(4) . .
N2 N1 Co1 133.8(4) . 17_666
C2 N1 Co1 116.1(4) . 17_666
C4 O3 Co2 132.2(4) . .
O1 C1 O2 125.4(5) . .
O1 C1 C2 120.0(5) . .
O2 C1 C2 114.6(5) . .
N3 N2 N1 109.1(4) . .
N3 N2 Co1 117.9(3) . .
N1 N2 Co1 132.7(4) . .
N1 C2 C3 106.2(5) . .
N1 C2 C1 116.8(5) . .
C3 C2 C1 136.9(5) . .
C5 N5 C5 100.7(7) . 14_655
C5 N5 Co2 129.7(3) . .
C5 N5 Co2 129.7(3) 14_655 .
Co2 O5 H6 132(5) . .
C5 N4 N4 105.3(3) . 14_655
C5 N4 Co1 128.8(4) . 28_565
N4 N4 Co1 125.84(14) 14_655 28_565
N4 C5 N5 114.3(5) . .
N4 C5 H5A 122.8 . .
N5 C5 H5A 122.8 . .
H6A O6 H6B 109.5 . .
C6 N6 C6 109.9(14) . 7
C6 N6 H6C 109.7 . .
C6 N6 H6C 109.7 7 .
C6 N6 H6D 109.7 . .
C6 N6 H6D 109.7 7 .
H6C N6 H6D 108.2 . .
N6 C6 H6E 109.5 . .
N6 C6 H6F 109.5 . .
H6E C6 H6F 109.5 . .
N6 C6 H6G 109.5 . .
H6E C6 H6G 109.5 . .
H6F C6 H6G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.048(5) 17_666
Co1 N4 2.079(5) 20_565
Co1 N3 2.091(5) 2_665
Co1 N2 2.156(5) .
Co1 O4 2.230(4) 2_665
Co1 O2 2.247(4) 17_666
Co2 N5 2.063(7) .
Co2 O5 2.063(7) .
Co2 O3 2.085(4) 14_655
Co2 O3 2.085(4) .
Co2 O1 2.155(4) .
Co2 O1 2.155(4) 14_655
N3 N2 1.321(6) .
N3 C3 1.336(7) .
N3 Co1 2.091(5) 2_665
O4 C4 1.264(7) .
O4 Co1 2.230(4) 2_665
C3 C2 1.381(8) .
C3 C4 1.492(8) .
C4 O3 1.258(7) .
O1 C1 1.241(7) .
O2 C1 1.244(7) .
O2 Co1 2.247(4) 17_666
N1 N2 1.327(6) .
N1 C2 1.343(7) .
N1 Co1 2.048(5) 17_666
C1 C2 1.503(8) .
N5 C5 1.348(7) .
N5 C5 1.348(7) 14_655
O5 H6 0.86(2) .
N4 C5 1.302(8) .
N4 N4 1.387(10) 14_655
N4 Co1 2.079(5) 28_565
C5 H5A 0.9300 .
O6 H6A 0.8498 .
O6 H6B 0.8505 .
N6 C6 1.496(13) .
N6 C6 1.496(13) 7
N6 H6C 0.9000 .
N6 H6D 0.9000 .
C6 H6E 0.9600 .
C6 H6F 0.9600 .
C6 H6G 0.9600 .
O9 O9 0.96(5) 2_665
