#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502346.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_4502346
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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.345(3)
_cell_length_b                   12.155(2)
_cell_length_c                   13.603(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_volume                     2032.8(8)
_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_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17364
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+1.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3022
_reflns_number_total             3770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901014r_si_006.cif
_cod_data_source_block           aa
_cod_original_cell_volume        2032.8(7)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               4502346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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
O3 O 0.53733(19) 1.40463(18) 0.60083(17) 0.0301(6) Uani 1 1 d
O4 O 0.4283(2) 1.33301(18) 0.47800(17) 0.0337(6) Uani 1 1 d
C5 C 0.4875(3) 1.3269(3) 0.5575(2) 0.0225(8) Uani 1 1 d
C4 C 0.4995(3) 1.2148(3) 0.6035(2) 0.0210(8) Uani 1 1 d
N5 N 1.2844(2) 0.5278(2) 0.5108(2) 0.0296(7) Uani 1 1 d
C20 C 1.2561(3) 0.4728(4) 0.5895(3) 0.0413(10) Uani 1 1 d
C17 C 1.2580(3) 0.6347(3) 0.5060(3) 0.0312(9) Uani 1 1 d
C19 C 1.2035(4) 0.5196(4) 0.6632(3) 0.0532(13) Uani 1 1 d
C18 C 1.1786(4) 0.6303(4) 0.6575(3) 0.0509(13) Uani 1 1 d
C16 C 1.2063(3) 0.6901(3) 0.5765(3) 0.0344(9) Uani 1 1 d
Co1 Co 0.86995(4) 1.04018(4) 0.89629(3) 0.02226(14) Uani 1 1 d
N1 N 0.9540(2) 1.0974(2) 0.7730(2) 0.0309(7) Uani 1 1 d
O2 O 0.73860(19) 0.97344(19) 0.79053(17) 0.0330(6) Uani 1 1 d
O1 O 0.73460(19) 1.14352(19) 0.84186(17) 0.0320(6) Uani 1 1 d
C14 C 1.1202(3) 0.9631(3) 0.5971(3) 0.0339(9) Uani 1 1 d
C13 C 1.0083(3) 1.0258(3) 0.7224(3) 0.0298(9) Uani 1 1 d
C12 C 1.0643(3) 1.0537(3) 0.6423(3) 0.0324(9) Uani 1 1 d
N2 N 1.1258(3) 0.8616(3) 0.6323(2) 0.0394(8) Uani 1 1 d
C1 C 0.6954(3) 1.0679(3) 0.7869(2) 0.0262(8) Uani 1 1 d
C2 C 0.5997(3) 1.0899(3) 0.7139(2) 0.0245(8) Uani 1 1 d
N3 N 1.1707(3) 0.9686(3) 0.5141(2) 0.0353(8) Uani 1 1 d
C3 C 0.5814(3) 1.1949(3) 0.6777(3) 0.0253(8) Uani 1 1 d
N4 N 1.2120(3) 0.8684(3) 0.4930(2) 0.0380(8) Uani 1 1 d
C7 C 0.4471(3) 1.0249(3) 0.6083(3) 0.0338(10) Uani 1 1 d
C8 C 0.5324(3) 1.0050(3) 0.6788(3) 0.0316(9) Uani 1 1 d
C6 C 0.4316(3) 1.1299(3) 0.5699(3) 0.0288(9) Uani 1 1 d
C15 C 1.1823(3) 0.8077(3) 0.5668(3) 0.0340(9) Uani 1 1 d
C11 C 1.0619(4) 1.1613(4) 0.6122(3) 0.0498(12) Uani 1 1 d
C10 C 1.0042(4) 1.2358(4) 0.6630(4) 0.0611(15) Uani 1 1 d
C9 C 0.9517(4) 1.2011(3) 0.7420(3) 0.0487(12) Uani 1 1 d
O5 O 0.7918(3) 0.8673(3) 0.6178(2) 0.0492(9) Uani 1 1 d
H13 H 1.006(3) 0.955(3) 0.743(2) 0.031(10) Uiso 1 1 d
H17 H 1.275(3) 0.673(3) 0.451(3) 0.030(10) Uiso 1 1 d
H3 H 0.626(3) 1.252(3) 0.701(2) 0.026(9) Uiso 1 1 d
H11 H 1.095(3) 1.182(3) 0.556(3) 0.045(12) Uiso 1 1 d
H3A H 1.182(3) 1.022(3) 0.480(3) 0.039(13) Uiso 1 1 d
H20 H 1.273(3) 0.401(3) 0.590(3) 0.037(11) Uiso 1 1 d
H7 H 0.402(3) 0.965(3) 0.585(3) 0.043(11) Uiso 1 1 d
H6 H 0.377(3) 1.142(3) 0.517(3) 0.038(11) Uiso 1 1 d
H19 H 1.184(3) 0.477(3) 0.718(3) 0.059(13) Uiso 1 1 d
H8 H 0.545(3) 0.937(3) 0.700(2) 0.027(10) Uiso 1 1 d
H18 H 1.145(3) 0.666(3) 0.708(3) 0.059(13) Uiso 1 1 d
H10 H 1.001(3) 1.308(3) 0.642(3) 0.047(12) Uiso 1 1 d
H9 H 0.914(3) 1.250(3) 0.777(3) 0.043(12) Uiso 1 1 d
H5A H 0.784(4) 0.898(4) 0.669(4) 0.068(18) Uiso 1 1 d
H5B H 0.795(5) 0.799(5) 0.629(4) 0.12(2) 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
C5 O3 Co1 152.7(2) . 2_656 ?
C5 O4 Co1 132.9(2) . 4_585 ?
O3 C5 O4 126.0(3) . . ?
O3 C5 C4 117.7(3) . . ?
O4 C5 C4 116.2(3) . . ?
C6 C4 C3 119.5(3) . . ?
C6 C4 C5 120.4(3) . . ?
C3 C4 C5 120.0(3) . . ?
C20 N5 C17 116.4(3) . . ?
C20 N5 Co1 125.2(3) . 4_675 ?
C17 N5 Co1 118.4(2) . 4_675 ?
N5 C20 C19 123.7(4) . . ?
N5 C20 H20 114(2) . . ?
C19 C20 H20 122(2) . . ?
N5 C17 C16 124.5(4) . . ?
N5 C17 H17 118(2) . . ?
C16 C17 H17 118(2) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 121(2) . . ?
C18 C19 H19 120(2) . . ?
C19 C18 C16 119.0(4) . . ?
C19 C18 H18 121(3) . . ?
C16 C18 H18 120(3) . . ?
C17 C16 C18 117.4(4) . . ?
C17 C16 C15 121.3(3) . . ?
C18 C16 C15 121.3(4) . . ?
O4 Co1 O3 116.56(10) 4_686 2_646 y
O4 Co1 N5 94.01(11) 4_686 4_576 y
O3 Co1 N5 89.25(11) 2_646 4_576 y
O4 Co1 N1 90.53(11) 4_686 . y
O3 Co1 N1 88.08(10) 2_646 . y
N5 Co1 N1 175.40(11) 4_576 . y
O4 Co1 O1 88.33(10) 4_686 . y
O3 Co1 O1 154.77(9) 2_646 . y
N5 Co1 O1 93.26(10) 4_576 . y
N1 Co1 O1 87.58(10) . . y
O4 Co1 O2 147.99(9) 4_686 . y
O3 Co1 O2 95.43(9) 2_646 . y
N5 Co1 O2 87.19(10) 4_576 . y
N1 Co1 O2 89.34(10) . . y
O1 Co1 O2 59.69(9) . . y
C13 N1 C9 117.0(4) . . ?
C13 N1 Co1 119.4(2) . . ?
C9 N1 Co1 123.5(3) . . ?
C1 O2 Co1 88.5(2) . . ?
C1 O1 Co1 91.3(2) . . ?
N2 C14 N3 109.8(3) . . ?
N2 C14 C12 124.1(3) . . ?
N3 C14 C12 126.1(3) . . ?
N1 C13 C12 124.0(3) . . ?
N1 C13 H13 115(2) . . ?
C12 C13 H13 121(2) . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 C14 126.2(4) . . ?
C13 C12 C14 115.7(3) . . ?
C14 N2 C15 103.1(3) . . ?
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 119.5(3) . . ?
C3 C2 C8 119.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C8 C2 C1 120.6(3) . . ?
C14 N3 N4 110.2(3) . . ?
C14 N3 H3A 130(3) . . ?
N4 N3 H3A 120(3) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 120(2) . . ?
C4 C3 H3 120(2) . . ?
C15 N4 N3 101.8(3) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 119(2) . . ?
C6 C7 H7 121(2) . . ?
C7 C8 C2 120.4(4) . . ?
C7 C8 H8 120(2) . . ?
C2 C8 H8 120(2) . . ?
C4 C6 C7 120.3(3) . . ?
C4 C6 H6 120(2) . . ?
C7 C6 H6 119(2) . . ?
N4 C15 N2 115.1(3) . . ?
N4 C15 C16 123.0(3) . . ?
N2 C15 C16 121.9(3) . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 121(2) . . ?
C10 C11 H11 121(2) . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 121(2) . . ?
C11 C10 H10 119(2) . . ?
N1 C9 C10 122.8(4) . . ?
N1 C9 H9 116(2) . . ?
C10 C9 H9 121(2) . . ?
H5A O5 H5B 108(5) . . ?
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
O3 C5 1.246(4) . ?
O3 Co1 2.005(2) 2_656 ?
O4 C5 1.251(4) . ?
O4 Co1 1.996(2) 4_585 ?
C5 C4 1.501(4) . ?
C4 C6 1.381(5) . ?
C4 C3 1.383(5) . ?
N5 C20 1.335(5) . ?
N5 C17 1.340(4) . ?
N5 Co1 2.127(3) 4_675 ?
C20 C19 1.367(6) . ?
C20 H20 0.90(4) . ?
C17 C16 1.376(5) . ?
C17 H17 0.92(3) . ?
C19 C18 1.380(6) . ?
C19 H19 0.96(4) . ?
C18 C16 1.389(5) . ?
C18 H18 0.94(4) . ?
C16 C15 1.463(5) . ?
Co1 O4 1.996(2) 4_686 y
Co1 O3 2.005(2) 2_646 y
Co1 N5 2.127(3) 4_576 y
Co1 N1 2.165(3) . y
Co1 O1 2.167(2) . y
Co1 O2 2.221(2) . y
N1 C13 1.329(4) . ?
N1 C9 1.329(5) . ?
O2 C1 1.265(4) . ?
O1 C1 1.254(4) . ?
C14 N2 1.323(5) . ?
C14 N3 1.340(5) . ?
C14 C12 1.464(5) . ?
C13 C12 1.384(5) . ?
C13 H13 0.90(3) . ?
C12 C11 1.370(5) . ?
N2 C15 1.350(4) . ?
C1 C2 1.498(5) . ?
C2 C3 1.379(5) . ?
C2 C8 1.382(5) . ?
N3 N4 1.361(4) . ?
N3 H3A 0.82(4) . ?
C3 H3 0.93(3) . ?
N4 C15 1.325(4) . ?
C7 C8 1.380(5) . ?
C7 C6 1.386(5) . ?
C7 H7 0.95(4) . ?
C8 H8 0.89(3) . ?
C6 H6 0.95(4) . ?
C11 C10 1.377(6) . ?
C11 H11 0.93(4) . ?
C10 C9 1.372(6) . ?
C10 H10 0.92(4) . ?
C9 H9 0.92(4) . ?
O5 H5A 0.81(5) . ?
O5 H5B 0.85(6) . ?
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
Co1 O3 C5 O4 -43.9(7) 2_656
Co1 O3 C5 C4 135.6(4) 2_656
Co1 O4 C5 O3 -9.5(6) 4_585
Co1 O4 C5 C4 170.9(2) 4_585
O3 C5 C4 C6 167.9(3) .
O4 C5 C4 C6 -12.5(5) .
O3 C5 C4 C3 -14.5(5) .
O4 C5 C4 C3 165.1(3) .
C17 N5 C20 C19 -0.3(6) .
Co1 N5 C20 C19 178.3(4) 4_675
C20 N5 C17 C16 1.1(6) .
Co1 N5 C17 C16 -177.7(3) 4_675
N5 C20 C19 C18 -0.6(8) .
C20 C19 C18 C16 1.0(8) .
N5 C17 C16 C18 -0.7(6) .
N5 C17 C16 C15 178.7(4) .
C19 C18 C16 C17 -0.3(7) .
C19 C18 C16 C15 -179.7(4) .
O4 Co1 N1 C13 135.0(3) 4_686
O3 Co1 N1 C13 18.5(3) 2_646
N5 Co1 N1 C13 -36.1(15) 4_576
O1 Co1 N1 C13 -136.7(3) .
O2 Co1 N1 C13 -77.0(3) .
O4 Co1 N1 C9 -47.3(3) 4_686
O3 Co1 N1 C9 -163.9(3) 2_646
N5 Co1 N1 C9 141.6(13) 4_576
O1 Co1 N1 C9 41.0(3) .
O2 Co1 N1 C9 100.7(3) .
O4 Co1 O2 C1 5.3(3) 4_686
O3 Co1 O2 C1 -172.7(2) 2_646
N5 Co1 O2 C1 98.3(2) 4_576
N1 Co1 O2 C1 -84.7(2) .
O1 Co1 O2 C1 2.89(19) .
O4 Co1 O1 C1 178.3(2) 4_686
O3 Co1 O1 C1 7.4(3) 2_646
N5 Co1 O1 C1 -87.7(2) 4_576
N1 Co1 O1 C1 87.7(2) .
O2 Co1 O1 C1 -2.92(19) .
C9 N1 C13 C12 1.9(6) .
Co1 N1 C13 C12 179.7(3) .
N1 C13 C12 C11 -1.2(6) .
N1 C13 C12 C14 179.3(3) .
N2 C14 C12 C11 175.7(4) .
N3 C14 C12 C11 -5.9(7) .
N2 C14 C12 C13 -4.9(6) .
N3 C14 C12 C13 173.5(4) .
N3 C14 N2 C15 0.3(4) .
C12 C14 N2 C15 179.0(4) .
Co1 O1 C1 O2 5.1(3) .
Co1 O1 C1 C2 -172.6(3) .
Co1 O2 C1 O1 -5.0(3) .
Co1 O2 C1 C2 172.8(3) .
O1 C1 C2 C3 26.2(5) .
O2 C1 C2 C3 -151.5(3) .
O1 C1 C2 C8 -156.9(4) .
O2 C1 C2 C8 25.4(5) .
N2 C14 N3 N4 -0.4(5) .
C12 C14 N3 N4 -179.0(3) .
C8 C2 C3 C4 -3.0(5) .
C1 C2 C3 C4 174.0(3) .
C6 C4 C3 C2 3.9(5) .
C5 C4 C3 C2 -173.7(3) .
C14 N3 N4 C15 0.3(4) .
C6 C7 C8 C2 2.4(6) .
C3 C2 C8 C7 -0.2(6) .
C1 C2 C8 C7 -177.1(3) .
C3 C4 C6 C7 -1.6(5) .
C5 C4 C6 C7 176.0(3) .
C8 C7 C6 C4 -1.5(6) .
N3 N4 C15 N2 -0.1(4) .
N3 N4 C15 C16 178.7(4) .
C14 N2 C15 N4 -0.1(5) .
C14 N2 C15 C16 -178.9(4) .
C17 C16 C15 N4 -2.7(6) .
C18 C16 C15 N4 176.7(4) .
C17 C16 C15 N2 176.0(4) .
C18 C16 C15 N2 -4.6(6) .
C13 C12 C11 C10 0.0(7) .
C14 C12 C11 C10 179.4(4) .
C12 C11 C10 C9 0.4(8) .
C13 N1 C9 C10 -1.4(7) .
Co1 N1 C9 C10 -179.1(4) .
C11 C10 C9 N1 0.3(8) .
