#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102401.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_4102401
loop_
_publ_author_name
'Jian-Bin Lin'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Nonclassical Active Site for Enhanced Gas Sorption in Porous Coordination
 Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6654
_journal_page_last               6656
_journal_paper_doi               10.1021/ja1009635
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C26 H20 Co N10'
_chemical_formula_weight         531.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.070(9)
_cell_length_b                   27.070(9)
_cell_length_c                   10.126(7)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1185
_cell_measurement_theta_min      2.6065
_cell_volume                     6426(5)
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       '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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7574
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2457
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0856
_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)+(0.1562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                1931
_reflns_number_total             2802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1009635_si_002_2.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4102401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 0.3333 0.1667 1.6667 0.0268(4) Uani 1 2 d S
N1 N 0.2611(2) 0.1528(2) 1.5481(4) 0.0332(11) Uani 1 1 d .
N2 N 0.3455(2) 0.13398(18) 1.4965(4) 0.0284(10) Uani 1 1 d .
N3 N 0.3858(2) 0.12251(19) 1.4475(4) 0.0320(11) Uani 1 1 d .
N4 N 0.3168(2) 0.0988(2) 1.2918(4) 0.0364(12) Uani 1 1 d .
N5 N 0.4580(2) 0.0448(2) 1.0876(4) 0.0351(12) Uani 1 1 d .
C1 C 0.2223(3) 0.1668(3) 1.5832(6) 0.0542(18) Uani 1 1 d .
H1A H 0.2232 0.1802 1.6683 0.065 Uiso 1 1 calc R
C2 C 0.1811(3) 0.1619(4) 1.4974(7) 0.065(2) Uani 1 1 d .
H2A H 0.1552 0.1732 1.5222 0.078 Uiso 1 1 calc R
C3 C 0.1787(4) 0.1397(4) 1.3729(7) 0.065(2) Uani 1 1 d .
H3A H 0.1499 0.1349 1.3150 0.078 Uiso 1 1 calc R
C4 C 0.2176(3) 0.1246(3) 1.3333(6) 0.0428(16) Uani 1 1 d .
C5 C 0.2593(2) 0.1319(2) 1.4251(5) 0.0310(13) Uani 1 1 d .
C6 C 0.3061(3) 0.1204(2) 1.4016(5) 0.0322(13) Uani 1 1 d .
C7 C 0.3664(3) 0.1017(2) 1.3265(5) 0.0334(13) Uani 1 1 d .
C8 C 0.3983(3) 0.0835(2) 1.2409(5) 0.0320(13) Uani 1 1 d .
C9 C 0.4542(3) 0.0993(3) 1.2675(6) 0.0453(16) Uani 1 1 d .
H9A H 0.4730 0.1235 1.3381 0.054 Uiso 1 1 calc R
C10 C 0.4821(3) 0.0798(3) 1.1912(6) 0.0427(16) Uani 1 1 d .
H10A H 0.5198 0.0911 1.2118 0.051 Uiso 1 1 calc R
C11 C 0.4050(3) 0.0315(3) 1.0596(6) 0.0509(18) Uani 1 1 d .
H11A H 0.3877 0.0084 0.9865 0.061 Uiso 1 1 calc R
C12 C 0.3737(3) 0.0495(3) 1.1314(6) 0.0451(16) Uani 1 1 d .
H12A H 0.3366 0.0389 1.1066 0.054 Uiso 1 1 calc R
C13 C 0.2145(3) 0.1004(3) 1.1965(6) 0.061(2) Uani 1 1 d .
H13A H 0.2449 0.0921 1.1862 0.091 Uiso 1 1 calc R
H13B H 0.2183 0.1279 1.1313 0.091 Uiso 1 1 calc R
H13C H 0.1785 0.0661 1.1855 0.091 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'
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
N2 Co1 N2 179.997(1) . 13_558
N2 Co1 N1 102.53(17) . 13_558
N2 Co1 N1 77.47(17) 13_558 13_558
N2 Co1 N1 77.47(17) . .
N2 Co1 N1 102.53(17) 13_558 .
N1 Co1 N1 179.997(1) 13_558 .
N2 Co1 N5 90.01(17) . 17_557
N2 Co1 N5 89.99(17) 13_558 17_557
N1 Co1 N5 94.00(18) 13_558 17_557
N1 Co1 N5 86.00(18) . 17_557
N2 Co1 N5 89.99(17) . 8_545
N2 Co1 N5 90.02(17) 13_558 8_545
N1 Co1 N5 85.99(18) 13_558 8_545
N1 Co1 N5 94.01(18) . 8_545
N5 Co1 N5 179.994(1) 17_557 8_545
C1 N1 C5 119.6(5) . .
C1 N1 Co1 125.2(4) . .
C5 N1 Co1 115.0(4) . .
C6 N2 N3 107.0(4) . .
C6 N2 Co1 116.4(3) . .
N3 N2 Co1 136.5(3) . .
C7 N3 N2 103.7(4) . .
C7 N4 C6 100.5(5) . .
C11 N5 C10 116.0(5) . .
C11 N5 Co1 123.1(4) . 6_554
C10 N5 Co1 119.7(4) . 6_554
N1 C1 C2 121.6(6) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
C1 C2 C3 118.9(7) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 121.3(7) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 116.8(6) . .
C3 C4 C13 120.9(6) . .
C5 C4 C13 122.3(6) . .
N1 C5 C4 121.9(5) . .
N1 C5 C6 112.4(5) . .
C4 C5 C6 125.7(5) . .
N2 C6 N4 113.2(5) . .
N2 C6 C5 118.6(4) . .
N4 C6 C5 128.2(5) . .
N3 C7 N4 115.5(5) . .
N3 C7 C8 120.4(5) . .
N4 C7 C8 124.1(5) . .
C12 C8 C9 116.9(5) . .
C12 C8 C7 121.9(5) . .
C9 C8 C7 121.2(5) . .
C10 C9 C8 120.4(5) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
N5 C10 C9 123.3(6) . .
N5 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N5 C11 C12 124.4(5) . .
N5 C11 H11A 117.8 . .
C12 C11 H11A 117.8 . .
C8 C12 C11 118.9(6) . .
C8 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
C4 C13 H13A 109.5 . .
C4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.037(4) .
Co1 N2 2.038(4) 13_558
Co1 N1 2.161(5) 13_558
Co1 N1 2.161(5) .
Co1 N5 2.221(5) 17_557
Co1 N5 2.221(5) 8_545
N1 C1 1.331(8) .
N1 C5 1.358(7) .
N2 C6 1.343(7) .
N2 N3 1.369(6) .
N3 C7 1.341(7) .
N4 C7 1.353(7) .
N4 C6 1.353(6) .
N5 C11 1.324(7) .
N5 C10 1.343(7) .
N5 Co1 2.221(5) 6_554
C1 C2 1.366(9) .
C1 H1A 0.9300 .
C2 C3 1.384(10) .
C2 H2A 0.9300 .
C3 C4 1.367(10) .
C3 H3A 0.9300 .
C4 C5 1.397(8) .
C4 C13 1.516(9) .
C5 C6 1.468(8) .
C7 C8 1.471(7) .
C8 C12 1.381(8) .
C8 C9 1.378(8) .
C9 C10 1.360(8) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.376(8) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
