#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502349.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_4502349
loop_
_publ_author_name
'Huang, Fu-Ping'
'Tian, Jin-Lei'
'Gu, Wen'
'Liu, Xin'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
'Cheng, Peng'
_publ_section_title
;
 Co(II) Coordination Polymers: Positional Isomeric Effect, Structural and
 Magnetic Diversification
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1145
_journal_paper_doi               10.1021/cg901014r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C32 H30 Co N10 O8'
_chemical_formula_weight         741.59
_chemical_name_systematic
; 
 ? 
;
_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                73.68(3)
_cell_angle_beta                 83.72(3)
_cell_angle_gamma                78.61(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3620(17)
_cell_length_b                   8.7390(17)
_cell_length_c                   11.440(2)
_cell_measurement_temperature    293(2)
_cell_volume                     785.2(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7380
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0651
_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)+(0.0335P)²+0.4020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2606
_reflns_number_total             3249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901014r_si_009.cif
_cod_data_source_block           aa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502349
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
H4 H 0.184(4) 0.479(4) 0.139(3) 0.040(10) Uiso 1 1 d .
H5 H -0.057(4) 0.181(4) 0.701(3) 0.045(10) Uiso 1 1 d .
Co1 Co 0.0000 0.5000 0.5000 0.02775(19) Uani 1 2 d S
O1 O -0.0059(3) 0.4885(3) 0.32141(18) 0.0344(5) Uani 1 1 d .
O2 O -0.2654(3) 0.5198(3) 0.27675(19) 0.0370(6) Uani 1 1 d .
O3 O 0.2453(3) 0.5299(3) 0.4493(2) 0.0428(6) Uani 1 1 d .
O4 O 0.4442(3) 0.4131(3) 0.2669(2) 0.0464(6) Uani 1 1 d .
N1 N 0.0760(3) 0.2419(3) 0.5478(2) 0.0305(6) Uani 1 1 d .
N2 N 0.4276(3) 0.0598(3) 0.3046(2) 0.0321(6) Uani 1 1 d .
N3 N 0.4395(3) -0.1968(3) 0.4220(2) 0.0350(7) Uani 1 1 d .
N4 N 0.5431(3) -0.1917(3) 0.3214(2) 0.0337(6) Uani 1 1 d .
N5 N 0.7759(4) 0.1022(5) -0.0991(3) 0.0587(9) Uani 1 1 d .
C1 C -0.1137(4) 0.5013(3) 0.2498(3) 0.0268(7) Uani 1 1 d .
C2 C -0.0556(4) 0.4966(4) 0.1210(3) 0.0266(7) Uani 1 1 d .
C3 C -0.1644(4) 0.5073(4) 0.0341(3) 0.0383(8) Uani 1 1 d .
C4 C 0.1094(4) 0.4893(5) 0.0846(3) 0.0379(8) Uani 1 1 d .
C5 C 0.0217(4) 0.1402(4) 0.6477(3) 0.0351(8) Uani 1 1 d .
C6 C 0.0750(4) -0.0244(4) 0.6756(3) 0.0393(8) Uani 1 1 d .
C7 C 0.1915(4) -0.0892(4) 0.5989(3) 0.0362(8) Uani 1 1 d .
C8 C 0.2502(4) 0.0143(4) 0.4951(3) 0.0273(7) Uani 1 1 d .
C9 C 0.1871(4) 0.1785(4) 0.4723(3) 0.0315(7) Uani 1 1 d .
C10 C 0.3726(4) -0.0426(4) 0.4074(3) 0.0287(7) Uani 1 1 d .
C11 C 0.5332(4) -0.0393(4) 0.2516(3) 0.0314(7) Uani 1 1 d .
C12 C 0.6212(4) 0.0099(4) 0.1329(3) 0.0334(8) Uani 1 1 d .
C15 C 0.5783(5) 0.1624(4) 0.0559(3) 0.0465(9) Uani 1 1 d .
C16 C 0.6588(5) 0.2019(5) -0.0573(3) 0.0566(11) Uani 1 1 d .
C14 C 0.8161(5) -0.0431(6) -0.0240(4) 0.0650(12) Uani 1 1 d .
C13 C 0.7442(4) -0.0943(4) 0.0907(3) 0.0548(11) Uani 1 1 d .
H6 H 0.0332 -0.0881 0.7445 0.066 Uiso 1 1 d R
H9 H 0.2234 0.2454 0.4061 0.066 Uiso 1 1 d R
H3 H -0.2766 0.5190 0.0544 0.066 Uiso 1 1 d R
H7 H 0.2264 -0.1967 0.6147 0.066 Uiso 1 1 d R
H15 H 0.4954 0.2354 0.0864 0.066 Uiso 1 1 d R
H4A H 0.6012 -0.2814 0.3084 0.066 Uiso 1 1 d R
H3A H 0.3082 0.4980 0.3985 0.066 Uiso 1 1 d R
H4C H 0.5388 0.4261 0.2669 0.066 Uiso 1 1 d R
H14 H 0.8979 -0.1159 -0.0521 0.066 Uiso 1 1 d R
H13 H 0.7822 -0.1918 0.1394 0.066 Uiso 1 1 d R
H4B H 0.4482 0.2969 0.2824 0.066 Uiso 1 1 d R
H16 H 0.6284 0.3102 -0.1135 0.066 Uiso 1 1 d R
H3B H 0.2913 0.5787 0.4794 0.066 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 2_566 y
O1 Co1 O3 95.54(9) . 2_566 y
O1 Co1 O3 84.46(9) 2_566 2_566 y
O1 Co1 O3 84.46(9) . . y
O1 Co1 O3 95.54(9) 2_566 . y
O3 Co1 O3 180.0 2_566 . y
O1 Co1 N1 87.14(9) . . y
O1 Co1 N1 92.86(9) 2_566 . y
O3 Co1 N1 90.08(10) 2_566 . y
O3 Co1 N1 89.92(10) . . y
O1 Co1 N1 92.86(9) . 2_566 y
O1 Co1 N1 87.14(9) 2_566 2_566 y
O3 Co1 N1 89.92(10) 2_566 2_566 y
O3 Co1 N1 90.08(10) . 2_566 y
N1 Co1 N1 180.00(13) . 2_566 y
C1 O1 Co1 136.5(2) . . ?
Co1 O3 H3A 129.7 . . ?
Co1 O3 H3B 122.7 . . ?
H3A O3 H3B 107.6 . . ?
H4C O4 H4B 106.4 . . ?
C5 N1 C9 117.7(3) . . ?
C5 N1 Co1 124.6(2) . . ?
C9 N1 Co1 117.7(2) . . ?
C11 N2 C10 103.1(3) . . ?
C10 N3 N4 102.5(2) . . ?
C11 N4 N3 110.2(2) . . ?
C11 N4 H4A 129.3 . . ?
N3 N4 H4A 120.4 . . ?
C16 N5 C14 115.7(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 118.2(3) . . ?
C3 C2 C4 118.1(3) . . ?
C3 C2 C1 121.6(3) . . ?
C4 C2 C1 120.2(3) . . ?
C4 C3 C2 120.6(3) 2_565 . ?
C4 C3 H3 119.1 2_565 . ?
C2 C3 H3 120.2 . . ?
C3 C4 C2 121.3(3) 2_565 . ?
C3 C4 H4 118(2) 2_565 . ?
C2 C4 H4 121(2) . . ?
N1 C5 C6 122.7(3) . . ?
N1 C5 H5 119(2) . . ?
C6 C5 H5 118(2) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 121.5 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 C10 122.9(3) . . ?
C9 C8 C10 119.0(3) . . ?
N1 C9 C8 123.3(3) . . ?
N1 C9 H9 117.9 . . ?
C8 C9 H9 118.8 . . ?
N3 C10 N2 114.4(3) . . ?
N3 C10 C8 123.1(3) . . ?
N2 C10 C8 122.5(3) . . ?
N2 C11 N4 109.7(3) . . ?
N2 C11 C12 125.3(3) . . ?
N4 C11 C12 125.0(3) . . ?
C13 C12 C15 116.9(3) . . ?
C13 C12 C11 122.2(3) . . ?
C15 C12 C11 120.8(3) . . ?
C16 C15 C12 119.2(3) . . ?
C16 C15 H15 124.1 . . ?
C12 C15 H15 116.7 . . ?
N5 C16 C15 124.3(4) . . ?
N5 C16 H16 115.7 . . ?
C15 C16 H16 120.0 . . ?
N5 C14 C13 124.5(4) . . ?
N5 C14 H14 117.1 . . ?
C13 C14 H14 118.4 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.2 . . ?
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 2.080(2) . y
Co1 O1 2.080(2) 2_566 y
Co1 O3 2.116(2) 2_566 y
Co1 O3 2.116(2) . y
Co1 N1 2.146(3) . y
Co1 N1 2.146(3) 2_566 y
O1 C1 1.251(4) . ?
O2 C1 1.262(3) . ?
O3 H3A 0.8123 . ?
O3 H3B 0.7906 . ?
O4 H4C 0.8210 . ?
O4 H4B 0.9747 . ?
N1 C5 1.333(4) . ?
N1 C9 1.344(4) . ?
N2 C11 1.331(4) . ?
N2 C10 1.360(4) . ?
N3 C10 1.325(4) . ?
N3 N4 1.359(3) . ?
N4 C11 1.339(4) . ?
N4 H4A 0.8785 . ?
N5 C16 1.320(5) . ?
N5 C14 1.321(5) . ?
C1 C2 1.510(4) . ?
C2 C3 1.391(4) . ?
C2 C4 1.391(4) . ?
C3 C4 1.379(4) 2_565 ?
C3 H3 0.9337 . ?
C4 C3 1.379(4) 2_565 ?
C4 H4 0.90(3) . ?
C5 C6 1.375(5) . ?
C5 H5 0.93(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9072 . ?
C7 C8 1.383(4) . ?
C7 H7 0.8990 . ?
C8 C9 1.387(4) . ?
C8 C10 1.468(4) . ?
C9 H9 0.8821 . ?
C11 C12 1.467(4) . ?
C12 C13 1.374(4) . ?
C12 C15 1.379(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9519 . ?
C16 H16 0.9856 . ?
C14 C13 1.374(5) . ?
C14 H14 0.9331 . ?
C13 H13 0.8963 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Co1 O1 C1 -147(100) 2_566 .
O3 Co1 O1 C1 16.8(3) 2_566 .
O3 Co1 O1 C1 -163.2(3) . .
N1 Co1 O1 C1 106.6(3) . .
N1 Co1 O1 C1 -73.4(3) 2_566 .
O1 Co1 N1 C5 -138.6(3) . .
O1 Co1 N1 C5 41.4(3) 2_566 .
O3 Co1 N1 C5 -43.1(3) 2_566 .
O3 Co1 N1 C5 136.9(3) . .
N1 Co1 N1 C5 156(100) 2_566 .
O1 Co1 N1 C9 42.0(2) . .
O1 Co1 N1 C9 -138.0(2) 2_566 .
O3 Co1 N1 C9 137.6(2) 2_566 .
O3 Co1 N1 C9 -42.4(2) . .
N1 Co1 N1 C9 -24(100) 2_566 .
C10 N3 N4 C11 -0.7(3) . .
Co1 O1 C1 O2 -3.9(5) . .
Co1 O1 C1 C2 175.1(2) . .
O1 C1 C2 C3 179.0(3) . .
O2 C1 C2 C3 -1.9(5) . .
O1 C1 C2 C4 -4.2(4) . .
O2 C1 C2 C4 174.9(3) . .
C4 C2 C3 C4 0.0(6) . 2_565
C1 C2 C3 C4 176.8(3) . 2_565
C3 C2 C4 C3 0.0(6) . 2_565
C1 C2 C4 C3 -176.9(3) . 2_565
C9 N1 C5 C6 0.1(5) . .
Co1 N1 C5 C6 -179.3(3) . .
N1 C5 C6 C7 1.0(6) . .
C5 C6 C7 C8 -0.6(5) . .
C6 C7 C8 C9 -0.9(5) . .
C6 C7 C8 C10 -179.4(3) . .
C5 N1 C9 C8 -1.7(5) . .
Co1 N1 C9 C8 177.7(2) . .
C7 C8 C9 N1 2.1(5) . .
C10 C8 C9 N1 -179.3(3) . .
N4 N3 C10 N2 -0.3(4) . .
N4 N3 C10 C8 -179.8(3) . .
C11 N2 C10 N3 1.2(4) . .
C11 N2 C10 C8 -179.3(3) . .
C7 C8 C10 N3 -1.6(5) . .
C9 C8 C10 N3 179.8(3) . .
C7 C8 C10 N2 178.9(3) . .
C9 C8 C10 N2 0.4(5) . .
C10 N2 C11 N4 -1.5(4) . .
C10 N2 C11 C12 176.4(3) . .
N3 N4 C11 N2 1.5(4) . .
N3 N4 C11 C12 -176.5(3) . .
N2 C11 C12 C13 171.3(3) . .
N4 C11 C12 C13 -11.0(5) . .
N2 C11 C12 C15 -11.6(5) . .
N4 C11 C12 C15 166.1(3) . .
C13 C12 C15 C16 0.2(5) . .
C11 C12 C15 C16 -177.1(3) . .
C14 N5 C16 C15 -0.9(7) . .
C12 C15 C16 N5 0.5(7) . .
C16 N5 C14 C13 0.5(7) . .
C15 C12 C13 C14 -0.5(6) . .
C11 C12 C13 C14 176.7(4) . .
N5 C14 C13 C12 0.2(7) . .
