#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502342.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_4502342
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            'C20 H15 Co N5 O5'
_chemical_formula_weight         464.30
_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                108.65(3)
_cell_angle_beta                 100.27(3)
_cell_angle_gamma                108.03(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3210(17)
_cell_length_b                   10.561(2)
_cell_length_c                   12.470(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_volume                     939.4(5)
_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_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9665
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0369
_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)+(0.0373P)²+0.4503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3610
_reflns_number_total             4295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901014r_si_002.cif
_cod_data_source_block           aa
_cod_original_cell_volume        939.4(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4502342
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
N5 N 1.0470(2) 0.3869(2) 1.33931(16) 0.0245(4) Uani 1 1 d .
C19 C 1.2075(3) 0.2604(3) 1.2437(2) 0.0316(5) Uani 1 1 d .
H19 H 1.3110 0.2431 1.2480 0.038 Uiso 1 1 calc R
C17 C 0.9113(3) 0.3167(2) 1.23844(19) 0.0247(5) Uani 1 1 d .
H17 H 0.8092 0.3357 1.2368 0.030 Uiso 1 1 calc R
C18 C 1.0657(3) 0.1851(3) 1.1403(2) 0.0294(5) Uani 1 1 d .
H18 H 1.0706 0.1145 1.0749 0.035 Uiso 1 1 calc R
C16 C 0.9158(3) 0.2170(2) 1.13613(19) 0.0239(5) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.5000 0.01691(11) Uani 1 2 d S
Co2 Co 0.0000 0.5000 0.5000 0.01832(11) Uani 1 2 d S
O4 O 0.19339(19) 0.45410(15) 0.59869(13) 0.0232(3) Uani 1 1 d .
O1 O 0.23645(19) 0.01097(17) 0.46163(14) 0.0257(3) Uani 1 1 d .
O2 O 0.4531(2) 0.13054(19) 0.40560(14) 0.0308(4) Uani 1 1 d .
O5 O 0.1968(2) 0.69863(18) 0.53635(17) 0.0332(4) Uani 1 1 d .
H5A H 0.1512 0.7511 0.5193 0.050 Uiso 1 1 calc R
O3 O 0.0653(2) 0.21421(16) 0.52590(14) 0.0265(4) Uani 1 1 d .
N2 N 0.6104(3) 0.0377(2) 0.84674(17) 0.0276(4) Uani 1 1 d .
N1 N 0.1180(2) 0.0656(2) 0.68838(15) 0.0229(4) Uani 1 1 d .
N4 N 0.6202(2) 0.1844(2) 1.01943(16) 0.0266(4) Uani 1 1 d .
C3 C 0.3688(3) 0.3347(2) 0.65234(18) 0.0199(4) Uani 1 1 d .
C2 C 0.4492(3) 0.2426(2) 0.60252(18) 0.0204(4) Uani 1 1 d .
N3 N 0.7669(3) 0.0628(2) 0.92333(16) 0.0305(5) Uani 1 1 d .
C1 C 0.3711(3) 0.1200(2) 0.47956(18) 0.0211(4) Uani 1 1 d .
C10 C 0.3574(3) 0.1174(2) 0.85452(19) 0.0227(5) Uani 1 1 d .
C4 C 0.1965(3) 0.3335(2) 0.58719(18) 0.0194(4) Uani 1 1 d .
C9 C 0.2669(3) 0.0526(2) 0.73417(19) 0.0224(4) Uani 1 1 d .
H9 H 0.3115 -0.0025 0.6829 0.027 Uiso 1 1 calc R
C7 C 0.6895(3) 0.3556(3) 0.7864(2) 0.0338(6) Uani 1 1 d .
H7 H 0.7962 0.3621 0.8311 0.041 Uiso 1 1 calc R
C14 C 0.5262(3) 0.1108(2) 0.90547(19) 0.0236(5) Uani 1 1 d .
C20 C 1.1945(3) 0.3606(3) 1.3397(2) 0.0276(5) Uani 1 1 d .
H20 H 1.2921 0.4126 1.4080 0.033 Uiso 1 1 calc R
C8 C 0.6119(3) 0.2567(3) 0.6699(2) 0.0269(5) Uani 1 1 d .
H8 H 0.6686 0.1986 0.6356 0.032 Uiso 1 1 calc R
C15 C 0.7654(3) 0.1515(2) 1.02536(19) 0.0244(5) Uani 1 1 d .
C13 C 0.0548(3) 0.1439(3) 0.7632(2) 0.0289(5) Uani 1 1 d .
H13 H -0.0489 0.1535 0.7323 0.035 Uiso 1 1 calc R
C5 C 0.4516(3) 0.4365(3) 0.7691(2) 0.0300(5) Uani 1 1 d .
H5 H 0.4005 0.5001 0.8023 0.036 Uiso 1 1 calc R
C11 C 0.2900(3) 0.1980(3) 0.9307(2) 0.0315(5) Uani 1 1 d .
H11 H 0.3478 0.2428 1.0122 0.038 Uiso 1 1 calc R
C12 C 0.1366(3) 0.2110(3) 0.8844(2) 0.0334(6) Uani 1 1 d .
H12 H 0.0885 0.2643 0.9340 0.040 Uiso 1 1 calc R
C6 C 0.6085(3) 0.4451(3) 0.8369(2) 0.0359(6) Uani 1 1 d .
H6 H 0.6592 0.5107 0.9160 0.043 Uiso 1 1 calc R
H2A H 0.587(4) -0.011(3) 0.769(3) 0.045(8) Uiso 1 1 d .
H5B H 0.304(5) 0.735(4) 0.544(3) 0.075(12) Uiso 1 1 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'
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
C17 N5 C20 117.83(19) . . ?
C17 N5 Co2 118.37(15) . 1_656 ?
C20 N5 Co2 122.55(15) . 1_656 ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N5 C17 C16 123.1(2) . . ?
N5 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C19 C18 C16 118.6(2) . . ?
C19 C18 H18 120.7 . . ?
C16 C18 H18 120.7 . . ?
C17 C16 C18 118.2(2) . . ?
C17 C16 C15 119.9(2) . . ?
C18 C16 C15 121.8(2) . . ?
O3 Co1 O3 180.000(1) 2_556 . y
O3 Co1 O1 89.37(7) 2_556 2_556 y
O3 Co1 O1 90.63(7) . 2_556 y
O3 Co1 O1 90.63(7) 2_556 . y
O3 Co1 O1 89.37(7) . . y
O1 Co1 O1 180.0 2_556 . y
O3 Co1 N1 90.01(8) 2_556 . y
O3 Co1 N1 89.99(8) . . y
O1 Co1 N1 86.30(7) 2_556 . y
O1 Co1 N1 93.70(7) . . y
O3 Co1 N1 89.99(8) 2_556 2_556 y
O3 Co1 N1 90.01(8) . 2_556 y
O1 Co1 N1 93.70(7) 2_556 2_556 y
O1 Co1 N1 86.30(7) . 2_556 y
N1 Co1 N1 180.0 . 2_556 y
O5 Co2 O5 180.0 2_566 . y
O5 Co2 O4 91.72(7) 2_566 . y
O5 Co2 O4 88.28(7) . . y
O5 Co2 O4 88.28(7) 2_566 2_566 y
O5 Co2 O4 91.72(7) . 2_566 y
O4 Co2 O4 180.0 . 2_566 y
O5 Co2 N5 94.52(8) 2_566 2_667 y
O5 Co2 N5 85.48(8) . 2_667 y
O4 Co2 N5 90.55(7) . 2_667 y
O4 Co2 N5 89.45(7) 2_566 2_667 y
O5 Co2 N5 85.48(8) 2_566 1_454 y
O5 Co2 N5 94.52(8) . 1_454 y
O4 Co2 N5 89.45(7) . 1_454 y
O4 Co2 N5 90.55(7) 2_566 1_454 y
N5 Co2 N5 180.0 2_667 1_454 y
C4 O4 Co2 128.30(14) . . ?
C1 O1 Co1 129.76(14) . . ?
Co2 O5 H5A 109.5 . . ?
Co2 O5 H5B 140(3) . . ?
H5A O5 H5B 107.6 . . ?
C4 O3 Co1 136.78(14) . . ?
C14 N2 N3 109.62(18) . . ?
C14 N2 H2A 130.3(19) . . ?
N3 N2 H2A 119.5(19) . . ?
C13 N1 C9 117.90(19) . . ?
C13 N1 Co1 117.67(15) . . ?
C9 N1 Co1 123.54(15) . . ?
C14 N4 C15 102.80(18) . . ?
C5 C3 C2 118.8(2) . . ?
C5 C3 C4 116.83(19) . . ?
C2 C3 C4 124.34(19) . . ?
C3 C2 C8 119.4(2) . . ?
C3 C2 C1 125.43(18) . . ?
C8 C2 C1 115.08(19) . . ?
C15 N3 N2 102.24(18) . . ?
O2 C1 O1 124.6(2) . . ?
O2 C1 C2 117.34(19) . . ?
O1 C1 C2 117.90(19) . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 C14 123.4(2) . . ?
C11 C10 C14 118.0(2) . . ?
O4 C4 O3 123.68(19) . . ?
O4 C4 C3 116.35(19) . . ?
O3 C4 C3 119.97(18) . . ?
N1 C9 C10 122.7(2) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N4 C14 N2 110.42(19) . . ?
N4 C14 C10 122.9(2) . . ?
N2 C14 C10 126.6(2) . . ?
N5 C20 C19 122.7(2) . . ?
N5 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C7 C8 C2 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C2 C8 H8 119.6 . . ?
N3 C15 N4 114.91(19) . . ?
N3 C15 C16 122.6(2) . . ?
N4 C15 C16 122.41(19) . . ?
N1 C13 C12 122.8(2) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C6 C5 C3 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C3 C5 H5 119.3 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 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
N5 C17 1.336(3) . ?
N5 C20 1.339(3) . ?
N5 Co2 2.1520(19) 1_656 ?
C19 C20 1.368(3) . ?
C19 C18 1.381(3) . ?
C19 H19 0.9300 . ?
C17 C16 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C16 1.386(3) . ?
C18 H18 0.9300 . ?
C16 C15 1.480(3) . ?
Co1 O3 2.0559(16) 2_556 y
Co1 O3 2.0559(16) . y
Co1 O1 2.0841(15) 2_556 y
Co1 O1 2.0841(15) . y
Co1 N1 2.1627(19) . y
Co1 N1 2.1627(19) 2_556 y
Co2 O5 2.0706(19) 2_566 y
Co2 O5 2.0706(19) . y
Co2 O4 2.1208(15) . y
Co2 O4 2.1208(15) 2_566 y
Co2 N5 2.1520(19) 2_667 y
Co2 N5 2.1520(19) 1_454 y
O4 C4 1.244(2) . ?
O1 C1 1.256(3) . ?
O2 C1 1.254(3) . ?
O5 H5A 0.8200 . ?
O5 H5B 0.83(4) . ?
O3 C4 1.264(3) . ?
N2 C14 1.333(3) . ?
N2 N3 1.364(3) . ?
N2 H2A 0.89(3) . ?
N1 C13 1.334(3) . ?
N1 C9 1.336(3) . ?
N4 C14 1.325(3) . ?
N4 C15 1.352(3) . ?
C3 C5 1.390(3) . ?
C3 C2 1.394(3) . ?
C3 C4 1.511(3) . ?
C2 C8 1.397(3) . ?
C2 C1 1.518(3) . ?
N3 C15 1.322(3) . ?
C10 C9 1.382(3) . ?
C10 C11 1.382(3) . ?
C10 C14 1.467(3) . ?
C9 H9 0.9300 . ?
C7 C8 1.377(3) . ?
C7 C6 1.382(4) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C13 C12 1.378(3) . ?
C13 H13 0.9300 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
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
C20 N5 C17 C16 1.2(3) .
Co2 N5 C17 C16 -166.35(18) 1_656
C20 C19 C18 C16 2.0(4) .
N5 C17 C16 C18 2.4(4) .
N5 C17 C16 C15 -175.7(2) .
C19 C18 C16 C17 -3.9(4) .
C19 C18 C16 C15 174.1(2) .
O5 Co2 O4 C4 27.49(18) 2_566
O5 Co2 O4 C4 -152.51(18) .
O4 Co2 O4 C4 32(100) 2_566
N5 Co2 O4 C4 122.04(18) 2_667
N5 Co2 O4 C4 -57.96(18) 1_454
O3 Co1 O1 C1 -165.54(18) 2_556
O3 Co1 O1 C1 14.46(18) .
O1 Co1 O1 C1 86(100) 2_556
N1 Co1 O1 C1 -75.49(19) .
N1 Co1 O1 C1 104.51(19) 2_556
O3 Co1 O3 C4 -151(100) 2_556
O1 Co1 O3 C4 127.2(2) 2_556
O1 Co1 O3 C4 -52.8(2) .
N1 Co1 O3 C4 40.9(2) .
N1 Co1 O3 C4 -139.1(2) 2_556
O3 Co1 N1 C13 -122.14(17) 2_556
O3 Co1 N1 C13 57.86(17) .
O1 Co1 N1 C13 -32.77(17) 2_556
O1 Co1 N1 C13 147.23(17) .
N1 Co1 N1 C13 143(100) 2_556
O3 Co1 N1 C9 68.88(18) 2_556
O3 Co1 N1 C9 -111.12(18) .
O1 Co1 N1 C9 158.25(18) 2_556
O1 Co1 N1 C9 -21.75(18) .
N1 Co1 N1 C9 -26(100) 2_556
C5 C3 C2 C8 -1.3(3) .
C4 C3 C2 C8 177.8(2) .
C5 C3 C2 C1 176.0(2) .
C4 C3 C2 C1 -5.0(3) .
C14 N2 N3 C15 0.1(3) .
Co1 O1 C1 O2 -135.99(18) .
Co1 O1 C1 C2 49.2(3) .
C3 C2 C1 O2 116.2(2) .
C8 C2 C1 O2 -66.4(3) .
C3 C2 C1 O1 -68.6(3) .
C8 C2 C1 O1 108.8(2) .
Co2 O4 C4 O3 -12.8(3) .
Co2 O4 C4 C3 167.73(13) .
Co1 O3 C4 O4 -170.07(15) .
Co1 O3 C4 C3 9.4(3) .
C5 C3 C4 O4 44.3(3) .
C2 C3 C4 O4 -134.8(2) .
C5 C3 C4 O3 -135.2(2) .
C2 C3 C4 O3 45.7(3) .
C13 N1 C9 C10 -0.6(3) .
Co1 N1 C9 C10 168.35(16) .
C11 C10 C9 N1 0.6(3) .
C14 C10 C9 N1 -176.5(2) .
C15 N4 C14 N2 0.2(3) .
C15 N4 C14 C10 -177.5(2) .
N3 N2 C14 N4 -0.2(3) .
N3 N2 C14 C10 177.4(2) .
C9 C10 C14 N4 173.6(2) .
C11 C10 C14 N4 -3.6(3) .
C9 C10 C14 N2 -3.7(4) .
C11 C10 C14 N2 179.1(2) .
C17 N5 C20 C19 -3.4(4) .
Co2 N5 C20 C19 163.65(19) 1_656
C18 C19 C20 N5 1.8(4) .
C6 C7 C8 C2 -1.8(4) .
C3 C2 C8 C7 3.1(3) .
C1 C2 C8 C7 -174.4(2) .
N2 N3 C15 N4 0.1(3) .
N2 N3 C15 C16 -176.3(2) .
C14 N4 C15 N3 -0.2(3) .
C14 N4 C15 C16 176.2(2) .
C17 C16 C15 N3 175.7(2) .
C18 C16 C15 N3 -2.3(4) .
C17 C16 C15 N4 -0.4(4) .
C18 C16 C15 N4 -178.4(2) .
C9 N1 C13 C12 0.1(4) .
Co1 N1 C13 C12 -169.5(2) .
C2 C3 C5 C6 -1.8(4) .
C4 C3 C5 C6 179.1(2) .
C9 C10 C11 C12 -0.1(4) .
C14 C10 C11 C12 177.1(2) .
C10 C11 C12 C13 -0.3(4) .
N1 C13 C12 C11 0.3(4) .
C3 C5 C6 C7 3.0(4) .
C8 C7 C6 C5 -1.2(4) .
