#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342159.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_4342159
loop_
_publ_author_name
'Yu, Fei'
'Li, Dan-Dan'
'Cheng, Lin'
'Yin, Zheng'
'Zeng, Ming-Hua'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Porous supramolecular networks constructed of one-dimensional
 metal-organic chains: carbon dioxide and iodine capture.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1655
_journal_page_last               1660
_journal_paper_doi               10.1021/ic502650z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C20 H20 Co N4 O5'
_chemical_formula_weight         455.33
_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                 94.300(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0279(3)
_cell_length_b                   8.1674(3)
_cell_length_c                   18.7317(5)
_cell_measurement_temperature    298(2)
_cell_volume                     2140.08(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997);
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0846P)²+2.3604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3150
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502650z_si_002.cif
_cod_data_source_block           2.H2O
_cod_depositor_comments
'Adding full bibliography for 4342157--4342160.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342159
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
_atom_site_refinement_flags
C1 C 0.9195(2) 0.5931(5) 1.0720(2) 0.1047(10) Uani 1 1 d U
H1A H 0.9836 0.5719 1.0597 0.157 Uiso 1 1 calc R
H1B H 0.9081 0.5356 1.1153 0.157 Uiso 1 1 calc R
H1C H 0.9115 0.7085 1.0792 0.157 Uiso 1 1 calc R
C2 C 0.85048(16) 0.5364(4) 1.01307(15) 0.0687(7) Uani 1 1 d U
H2A H 0.8629 0.5932 0.9692 0.082 Uiso 1 1 calc R
H2B H 0.8594 0.4201 1.0053 0.082 Uiso 1 1 calc R
C3 C 0.75024(15) 0.5669(3) 1.02982(12) 0.0519(6) Uani 1 1 d .
C4 C 0.61059(15) 0.5241(3) 1.07377(11) 0.0483(6) Uani 1 1 d .
C5 C 0.53072(16) 0.4611(3) 1.10289(13) 0.0565(7) Uani 1 1 d .
H5 H 0.5295 0.3550 1.1209 0.068 Uiso 1 1 calc R
C6 C 0.45300(16) 0.5638(3) 1.10377(13) 0.0536(6) Uani 1 1 d .
H6 H 0.3974 0.5251 1.1220 0.064 Uiso 1 1 calc R
C7 C 0.45493(14) 0.7244(3) 1.07812(10) 0.0440(5) Uani 1 1 d .
C9 C 0.53571(14) 0.7857(3) 1.04834(10) 0.0434(5) Uani 1 1 d .
H9 H 0.5372 0.8919 1.0306 0.052 Uiso 1 1 calc R
C10 C 0.61372(14) 0.6823(3) 1.04618(10) 0.0432(5) Uani 1 1 d .
C8 C 0.36962(14) 0.8322(3) 1.08195(10) 0.0463(6) Uani 1 1 d .
C11 C -0.3854(2) 0.7565(8) 0.7258(2) 0.171(2) Uani 1 1 d .
H11A H -0.4539 0.7612 0.7242 0.256 Uiso 1 1 calc R
H11B H -0.3657 0.6472 0.7151 0.256 Uiso 1 1 calc R
H11C H -0.3627 0.8310 0.6912 0.256 Uiso 1 1 calc R
C12 C -0.34704(17) 0.8004(4) 0.79445(14) 0.0687(8) Uani 1 1 d .
H12A H -0.3733 0.7262 0.8284 0.082 Uiso 1 1 calc R
H12B H -0.3704 0.9091 0.8046 0.082 Uiso 1 1 calc R
C13 C -0.24018(15) 0.8018(3) 0.80968(12) 0.0491(6) Uani 1 1 d .
C14 C -0.08691(16) 0.7792(3) 0.79097(12) 0.0512(6) Uani 1 1 d .
C15 C 0.00218(16) 0.7535(3) 0.76562(13) 0.0630(7) Uani 1 1 d .
H15 H 0.0088 0.7120 0.7200 0.076 Uiso 1 1 calc R
C16 C 0.08101(16) 0.7925(3) 0.81157(12) 0.0569(7) Uani 1 1 d .
H16 H 0.1418 0.7770 0.7961 0.068 Uiso 1 1 calc R
C17 C 0.07212(14) 0.8543(3) 0.88013(11) 0.0462(6) Uani 1 1 d .
C19 C -0.01805(14) 0.8735(3) 0.90615(12) 0.0461(6) Uani 1 1 d .
H19 H -0.0245 0.9129 0.9521 0.055 Uiso 1 1 calc R
C20 C -0.09730(14) 0.8322(3) 0.86146(11) 0.0448(5) Uani 1 1 d .
C18 C 0.15981(15) 0.9052(2) 0.92566(12) 0.0444(5) Uani 1 1 d .
Co1 Co 0.253924(18) 1.09136(4) 1.035860(15) 0.04469(8) Uani 1 1 d .
N1 N 0.69885(13) 0.4559(2) 1.06266(11) 0.0547(5) Uani 1 1 d .
H1 H 0.7173 0.3588 1.0748 0.066 Uiso 1 1 calc R
N2 N 0.70272(11) 0.7068(2) 1.01795(9) 0.0474(5) Uani 1 1 d .
N3 N -0.17839(13) 0.7621(3) 0.76016(10) 0.0556(6) Uani 1 1 d .
H3 H -0.1938 0.7315 0.7169 0.067 Uiso 1 1 calc R
N4 N -0.19484(12) 0.8421(2) 0.87174(9) 0.0480(5) Uani 1 1 d .
O2 O 0.29852(10) 0.7844(2) 1.11292(9) 0.0635(5) Uani 1 1 d .
O1 O 0.37346(10) 0.9717(2) 1.05242(8) 0.0546(4) Uani 1 1 d .
O4 O 0.24023(10) 0.8636(2) 0.90864(9) 0.0583(5) Uani 1 1 d .
O3 O 0.14642(10) 0.9922(2) 0.98031(8) 0.0562(5) Uani 1 1 d .
O1W O 0.6173(10) 0.071(2) 1.1803(8) 0.610(8) Uani 1 1 d U
H1WA H 0.6657 0.0366 1.2063 0.914 Uiso 1 1 d R
H1WB H 0.6126 0.1708 1.1932 0.914 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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 111.4(2) . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N2 C3 N1 112.21(18) . .
N2 C3 C2 125.3(2) . .
N1 C3 C2 122.4(2) . .
C5 C4 N1 132.0(2) . .
C5 C4 C10 122.7(2) . .
N1 C4 C10 105.27(18) . .
C6 C5 C4 116.3(2) . .
C6 C5 H5 121.8 . .
C4 C5 H5 121.8 . .
C5 C6 C7 122.1(2) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C9 C7 C6 120.80(19) . .
C9 C7 C8 119.14(19) . .
C6 C7 C8 120.06(19) . .
C10 C9 C7 117.4(2) . .
C10 C9 H9 121.3 . .
C7 C9 H9 121.3 . .
C9 C10 C4 120.49(19) . .
C9 C10 N2 130.5(2) . .
C4 C10 N2 108.97(18) . .
O2 C8 O1 122.9(2) . .
O2 C8 C7 120.5(2) . .
O1 C8 C7 116.63(18) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C11 C12 C13 118.9(2) . .
C11 C12 H12A 107.6 . .
C13 C12 H12A 107.6 . .
C11 C12 H12B 107.6 . .
C13 C12 H12B 107.6 . .
H12A C12 H12B 107.0 . .
N4 C13 N3 111.75(18) . .
N4 C13 C12 125.1(2) . .
N3 C13 C12 123.2(2) . .
N3 C14 C15 132.7(2) . .
N3 C14 C20 105.44(18) . .
C15 C14 C20 121.8(2) . .
C14 C15 C16 116.7(2) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C15 C16 C17 122.2(2) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C16 C17 C19 120.5(2) . .
C16 C17 C18 119.82(19) . .
C19 C17 C18 119.65(19) . .
C20 C19 C17 118.0(2) . .
C20 C19 H19 121.0 . .
C17 C19 H19 121.0 . .
C19 C20 N4 130.79(19) . .
C19 C20 C14 120.53(19) . .
N4 C20 C14 108.55(18) . .
O4 C18 O3 123.5(2) . .
O4 C18 C17 119.94(19) . .
O3 C18 C17 116.60(18) . .
O3 Co1 O1 120.06(7) . .
O3 Co1 N4 102.48(7) . 3_577
O1 Co1 N4 113.40(7) . 3_577
O3 Co1 N2 108.60(7) . 3_677
O1 Co1 N2 101.45(7) . 3_677
N4 Co1 N2 110.89(8) 3_577 3_677
C3 N1 C4 108.34(19) . .
C3 N1 H1 125.8 . .
C4 N1 H1 125.8 . .
C3 N2 C10 105.20(18) . .
C3 N2 Co1 127.49(14) . 3_677
C10 N2 Co1 127.19(14) . 3_677
C13 N3 C14 108.25(18) . .
C13 N3 H3 125.9 . .
C14 N3 H3 125.9 . .
C13 N4 C20 105.98(17) . .
C13 N4 Co1 127.58(14) . 3_577
C20 N4 Co1 126.44(14) . 3_577
C8 O1 Co1 117.14(13) . .
C18 O3 Co1 120.55(13) . .
H1WA O1W H1WB 103.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.487(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.485(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.333(3) .
C3 N1 1.337(3) .
C4 C5 1.382(3) .
C4 N1 1.388(3) .
C4 C10 1.394(3) .
C5 C6 1.377(3) .
C5 H5 0.9300 .
C6 C7 1.398(3) .
C6 H6 0.9300 .
C7 C9 1.393(3) .
C7 C8 1.492(3) .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C10 N2 1.406(3) .
C8 O2 1.253(3) .
C8 O1 1.269(3) .
C11 C12 1.402(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.505(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.324(3) .
C13 N3 1.355(3) .
C14 N3 1.374(3) .
C14 C15 1.386(3) .
C14 C20 1.407(3) .
C15 C16 1.387(3) .
C15 H15 0.9300 .
C16 C17 1.394(3) .
C16 H16 0.9300 .
C17 C19 1.398(3) .
C17 C18 1.502(3) .
C19 C20 1.382(3) .
C19 H19 0.9300 .
C20 N4 1.398(3) .
C18 O4 1.243(3) .
C18 O3 1.271(3) .
Co1 O3 1.9437(16) .
Co1 O1 1.9455(14) .
Co1 N4 2.0477(18) 3_577
Co1 N2 2.0480(18) 3_677
N1 H1 0.8600 .
N2 Co1 2.0480(18) 3_677
N3 H3 0.8600 .
N4 Co1 2.0477(18) 3_577
O1W H1WA 0.8533 .
O1W H1WB 0.8536 .
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
N1 H1 O4 0.86 1.93 2.786(3) 173.9 3_667
N3 H3 O2 0.86 1.95 2.779(2) 162.4 4_575
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
C1 C2 C3 N2 85.1(3) . .
C1 C2 C3 N1 -91.3(3) . .
N1 C4 C5 C6 -178.2(2) . .
C10 C4 C5 C6 -0.3(3) . .
C4 C5 C6 C7 -1.3(4) . .
C5 C6 C7 C9 2.0(3) . .
C5 C6 C7 C8 -178.5(2) . .
C6 C7 C9 C10 -0.9(3) . .
C8 C7 C9 C10 179.56(18) . .
C7 C9 C10 C4 -0.7(3) . .
C7 C9 C10 N2 177.8(2) . .
C5 C4 C10 C9 1.4(3) . .
N1 C4 C10 C9 179.72(19) . .
C5 C4 C10 N2 -177.5(2) . .
N1 C4 C10 N2 0.9(2) . .
C9 C7 C8 O2 -174.99(19) . .
C6 C7 C8 O2 5.4(3) . .
C9 C7 C8 O1 5.2(3) . .
C6 C7 C8 O1 -174.4(2) . .
C11 C12 C13 N4 179.4(4) . .
C11 C12 C13 N3 -0.2(5) . .
N3 C14 C15 C16 176.6(3) . .
C20 C14 C15 C16 -4.0(4) . .
C14 C15 C16 C17 0.2(4) . .
C15 C16 C17 C19 2.4(4) . .
C15 C16 C17 C18 -175.8(2) . .
C16 C17 C19 C20 -1.1(3) . .
C18 C17 C19 C20 177.1(2) . .
C17 C19 C20 N4 -178.1(2) . .
C17 C19 C20 C14 -2.7(3) . .
N3 C14 C20 C19 -175.1(2) . .
C15 C14 C20 C19 5.4(4) . .
N3 C14 C20 N4 1.3(3) . .
C15 C14 C20 N4 -178.2(2) . .
C16 C17 C18 O4 -14.0(3) . .
C19 C17 C18 O4 167.7(2) . .
C16 C17 C18 O3 165.2(2) . .
C19 C17 C18 O3 -13.0(3) . .
N2 C3 N1 C4 0.2(3) . .
C2 C3 N1 C4 177.0(2) . .
C5 C4 N1 C3 177.5(2) . .
C10 C4 N1 C3 -0.6(2) . .
N1 C3 N2 C10 0.4(2) . .
C2 C3 N2 C10 -176.3(2) . .
N1 C3 N2 Co1 -175.85(15) . 3_677
C2 C3 N2 Co1 7.4(3) . 3_677
C9 C10 N2 C3 -179.5(2) . .
C4 C10 N2 C3 -0.8(2) . .
C9 C10 N2 Co1 -3.2(3) . 3_677
C4 C10 N2 Co1 175.47(14) . 3_677
N4 C13 N3 C14 -0.8(3) . .
C12 C13 N3 C14 178.8(2) . .
C15 C14 N3 C13 179.1(3) . .
C20 C14 N3 C13 -0.3(3) . .
N3 C13 N4 C20 1.6(3) . .
C12 C13 N4 C20 -178.0(2) . .
N3 C13 N4 Co1 -179.09(15) . 3_577
C12 C13 N4 Co1 1.3(4) . 3_577
C19 C20 N4 C13 174.1(2) . .
C14 C20 N4 C13 -1.8(3) . .
C19 C20 N4 Co1 -5.2(4) . 3_577
C14 C20 N4 Co1 178.91(16) . 3_577
O2 C8 O1 Co1 -14.6(3) . .
C7 C8 O1 Co1 165.26(14) . .
O3 Co1 O1 C8 -56.45(17) . .
N4 Co1 O1 C8 65.05(17) 3_577 .
N2 Co1 O1 C8 -176.00(15) 3_677 .
O4 C18 O3 Co1 7.9(3) . .
C17 C18 O3 Co1 -171.36(14) . .
O1 Co1 O3 C18 -38.36(19) . .
N4 Co1 O3 C18 -165.09(16) 3_577 .
N2 Co1 O3 C18 77.54(17) 3_677 .
