#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003714.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_7003714
loop_
_publ_author_name
'Yao, Min-Xia'
'Zeng, Ming-Hua'
'Zou, Hua-Hong'
'Zhou, Yan-Ling'
'Liang, Hong'
_publ_section_title
;
 A unique 2D framework containing linear trimeric cobalt(ii) of mixed
 Td--Oh--Td geometries linked by two different
 single-carboxylate-aromatic amine ligands: structure and magnetic
 properties
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2428
_journal_page_last               2432
_journal_paper_doi               10.1039/b718928a
_journal_year                    2008
_chemical_formula_moiety         'C32 H28 Co3 N6 O10'
_chemical_formula_sum            'C32 H28 Co3 N6 O10'
_chemical_formula_weight         833.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.260(8)
_cell_angle_beta                 87.753(8)
_cell_angle_gamma                68.912(7)
_cell_formula_units_Z            1
_cell_length_a                   8.209(4)
_cell_length_b                   10.023(4)
_cell_length_c                   10.459(5)
_cell_measurement_temperature    293(2)
_cell_volume                     802.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6823
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0371
_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)+(0.0319P)²+0.5387P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2450
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718928a.txt
_cod_data_source_block           CO
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.0000 0.0000 0.01864(15) Uani 1 2 d S . .
Co2 Co 0.85990(5) -0.08221(4) -0.19508(4) 0.02108(13) Uani 1 1 d . . .
O1 O 0.7250(3) 0.0234(2) -0.05465(19) 0.0253(5) Uani 1 1 d . . .
H1 H 0.7644 0.0782 -0.0151 0.030 Uiso 1 1 d R . .
O2 O 0.4578(3) -0.0585(2) -0.18858(19) 0.0267(5) Uani 1 1 d . . .
O3 O 0.6779(3) -0.0740(2) -0.3276(2) 0.0282(5) Uani 1 1 d . . .
O4 O 0.9675(3) -0.2932(2) -0.1992(2) 0.0371(6) Uani 1 1 d . . .
O5 O 1.1332(3) -0.2375(3) -0.0646(3) 0.0446(7) Uani 1 1 d . . .
N1 N -0.0159(3) 0.0332(3) -0.2935(2) 0.0226(6) Uani 1 1 d . . .
N2 N 0.1470(3) 0.0984(3) -0.4372(2) 0.0248(6) Uani 1 1 d . . .
H2 H 0.2343 0.0932 -0.4877 0.030 Uiso 1 1 calc R . .
N3 N 1.3550(3) -0.7725(3) -0.0395(3) 0.0264(6) Uani 1 1 d . . .
C1 C 0.5337(4) -0.0890(3) -0.2943(3) 0.0194(6) Uani 1 1 d . . .
C2 C 0.4564(4) -0.1570(3) -0.3924(3) 0.0229(7) Uani 1 1 d . . .
H2A H 0.5326 -0.2559 -0.4044 0.027 Uiso 1 1 calc R . .
H2B H 0.4533 -0.1083 -0.4736 0.027 Uiso 1 1 calc R . .
C3 C 0.2724(4) -0.1525(3) -0.3560(3) 0.0245(7) Uani 1 1 d . . .
H3A H 0.2428 -0.2149 -0.4135 0.029 Uiso 1 1 calc R . .
H3B H 0.2726 -0.1902 -0.2701 0.029 Uiso 1 1 calc R . .
C4 C 0.1341(4) -0.0070(3) -0.3606(3) 0.0207(6) Uani 1 1 d . . .
C5 C -0.0050(4) 0.2159(3) -0.4202(3) 0.0242(7) Uani 1 1 d . . .
C6 C -0.0634(5) 0.3492(3) -0.4788(3) 0.0330(8) Uani 1 1 d . . .
H6A H 0.0049 0.3755 -0.5398 0.040 Uiso 1 1 calc R . .
C7 C -0.2272(5) 0.4397(4) -0.4414(4) 0.0406(9) Uani 1 1 d . . .
H7A H -0.2713 0.5299 -0.4785 0.049 Uiso 1 1 calc R . .
C8 C -0.3307(5) 0.4013(4) -0.3495(4) 0.0446(10) Uani 1 1 d . . .
H8A H -0.4408 0.4666 -0.3265 0.054 Uiso 1 1 calc R . .
C9 C -0.2727(5) 0.2686(4) -0.2922(4) 0.0369(9) Uani 1 1 d . . .
H9A H -0.3416 0.2428 -0.2313 0.044 Uiso 1 1 calc R . .
C10 C -0.1076(4) 0.1752(3) -0.3292(3) 0.0236(7) Uani 1 1 d . . .
C11 C 1.0886(4) -0.3265(3) -0.1194(3) 0.0297(8) Uani 1 1 d . . .
C12 C 1.1803(4) -0.4840(3) -0.0929(3) 0.0264(7) Uani 1 1 d . . .
C13 C 1.3066(5) -0.5271(4) -0.0034(3) 0.0352(8) Uani 1 1 d . . .
H13A H 1.3344 -0.4595 0.0421 0.042 Uiso 1 1 calc R . .
C14 C 1.3923(4) -0.6709(4) 0.0191(3) 0.0350(8) Uani 1 1 d . . .
H14A H 1.4803 -0.6979 0.0781 0.042 Uiso 1 1 calc R . .
C15 C 1.2289(5) -0.7307(4) -0.1241(3) 0.0348(8) Uani 1 1 d . . .
H15A H 1.1989 -0.8004 -0.1645 0.042 Uiso 1 1 calc R . .
C16 C 1.1402(4) -0.5885(3) -0.1549(3) 0.0337(8) Uani 1 1 d . . .
H16A H 1.0553 -0.5640 -0.2162 0.040 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
_geom_angle_publ_flag
O1 Co1 O1 180.00(11) . 2_655 ?
O1 Co1 O2 92.75(8) . . ?
O1 Co1 O2 87.25(8) 2_655 . ?
O1 Co1 O2 87.25(8) . 2_655 ?
O1 Co1 O2 92.75(8) 2_655 2_655 ?
O2 Co1 O2 180.00(12) . 2_655 ?
O1 Co1 N3 89.56(9) . 2_745 ?
O1 Co1 N3 90.44(9) 2_655 2_745 ?
O2 Co1 N3 88.78(9) . 2_745 ?
O2 Co1 N3 91.22(9) 2_655 2_745 ?
O1 Co1 N3 90.44(9) . 1_465 ?
O1 Co1 N3 89.56(9) 2_655 1_465 ?
O2 Co1 N3 91.22(9) . 1_465 ?
O2 Co1 N3 88.78(9) 2_655 1_465 ?
N3 Co1 N3 180.00(18) 2_745 1_465 ?
O1 Co2 O4 123.99(10) . . ?
O1 Co2 N1 110.92(10) . 1_655 ?
O4 Co2 N1 118.35(10) . 1_655 ?
O1 Co2 O3 103.97(9) . . ?
O4 Co2 O3 93.92(10) . . ?
N1 Co2 O3 98.35(9) 1_655 . ?
Co2 O1 Co1 120.08(11) . . ?
Co2 O1 H1 117.9 . . ?
Co1 O1 H1 122.0 . . ?
C1 O2 Co1 140.3(2) . . ?
C1 O3 Co2 121.23(19) . . ?
C11 O4 Co2 105.9(2) . . ?
C4 N1 C10 105.8(2) . . ?
C4 N1 Co2 131.5(2) . 1_455 ?
C10 N1 Co2 120.69(19) . 1_455 ?
C4 N2 C5 107.8(3) . . ?
C4 N2 H2 126.1 . . ?
C5 N2 H2 126.1 . . ?
C14 N3 C15 117.3(3) . . ?
C14 N3 Co1 120.8(2) . 1_645 ?
C15 N3 Co1 121.9(2) . 1_645 ?
O2 C1 O3 125.7(3) . . ?
O2 C1 C2 118.0(3) . . ?
O3 C1 C2 116.2(3) . . ?
C1 C2 C3 114.0(2) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 114.4(3) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 N2 112.1(3) . . ?
N1 C4 C3 124.7(3) . . ?
N2 C4 C3 123.2(3) . . ?
N2 C5 C6 131.9(3) . . ?
N2 C5 C10 105.8(3) . . ?
C6 C5 C10 122.2(3) . . ?
C7 C6 C5 116.2(3) . . ?
C7 C6 H6A 121.9 . . ?
C5 C6 H6A 121.9 . . ?
C6 C7 C8 122.3(3) . . ?
C6 C7 H7A 118.8 . . ?
C8 C7 H7A 118.8 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 117.2(3) . . ?
C8 C9 H9A 121.4 . . ?
C10 C9 H9A 121.4 . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 N1 130.8(3) . . ?
C5 C10 N1 108.4(3) . . ?
O5 C11 O4 123.3(3) . . ?
O5 C11 C12 119.8(3) . . ?
O4 C11 C12 116.9(3) . . ?
C13 C12 C16 117.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C16 C12 C11 122.3(3) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
N3 C14 C13 123.0(3) . . ?
N3 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
N3 C15 C16 123.2(3) . . ?
N3 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
C12 C16 C15 118.8(3) . . ?
C12 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.005(2) . ?
Co1 O1 2.005(2) 2_655 ?
Co1 O2 2.141(2) . ?
Co1 O2 2.141(2) 2_655 ?
Co1 N3 2.202(3) 2_745 ?
Co1 N3 2.202(3) 1_465 ?
Co2 O1 1.890(2) . ?
Co2 O4 1.977(2) . ?
Co2 N1 2.043(3) 1_655 ?
Co2 O3 2.057(2) . ?
O1 H1 0.8501 . ?
O2 C1 1.234(3) . ?
O3 C1 1.280(3) . ?
O4 C11 1.271(4) . ?
O5 C11 1.234(4) . ?
N1 C4 1.324(4) . ?
N1 C10 1.404(4) . ?
N1 Co2 2.043(3) 1_455 ?
N2 C4 1.349(4) . ?
N2 C5 1.381(4) . ?
N2 H2 0.8600 . ?
N3 C14 1.327(4) . ?
N3 C15 1.335(4) . ?
N3 Co1 2.202(3) 1_645 ?
C1 C2 1.518(4) . ?
C2 C3 1.528(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.493(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.390(4) . ?
C5 C10 1.398(4) . ?
C6 C7 1.369(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.385(4) . ?
C9 H9A 0.9300 . ?
C11 C12 1.512(4) . ?
C12 C13 1.372(4) . ?
C12 C16 1.382(5) . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
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
O1 H1 O5 0.85 2.24 3.082(3) 172.5 2_755
N2 H2 O3 0.86 2.02 2.768(3) 144.5 2_654
