#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512452.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_4512452
loop_
_publ_author_name
'Chae, Seung Hyun'
'Kim, Hyun-Chul'
'Lee, Young Sun'
'Huh, Seong'
'Kim, Sung-Jin'
'Kim, Youngmee'
'Lee, Suk Joong'
_publ_section_title
;
 Thermally Robust 3-D Co-DpyDtolP-MOF with Hexagonally Oriented
 Micropores: Formation of Polyiodine Chains in a MOF Single Crystal
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              141201145535002
_journal_paper_doi               10.1021/cg501324r
_journal_year                    2014
_chemical_formula_sum            'C132.5 H90 Co3 N18 O'
_chemical_formula_weight         2127.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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            3
_cell_length_a                   32.721(5)
_cell_length_b                   32.721(5)
_cell_length_c                   9.3160(19)
_cell_measurement_temperature    170(2)
_cell_volume                     8638(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15856
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.365
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0458
_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)+(0.0681P)²+1.8223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2765
_reflns_number_total             3682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            I_CO2_195K(973913).cif
_cod_data_source_block           ye82sadr-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        8638(2)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C132.50 H90 Co3 N18 O'
_cod_database_code               4512452
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 0.5000 1.0000 1.0000 0.01901(16) Uani 1 2 d S
N1 N 0.53316(7) 0.99786(7) 0.8212(2) 0.0219(4) Uani 1 1 d .
N2 N 0.44174(6) 0.94325(6) 0.9291(2) 0.0210(4) Uani 1 1 d .
N3 N 0.47012(7) 1.04390(7) 0.9049(2) 0.0265(5) Uani 1 1 d .
C1 C 0.58079(8) 1.02505(9) 0.7948(3) 0.0250(5) Uani 1 1 d .
C2 C 0.59308(9) 1.00873(10) 0.6668(3) 0.0332(6) Uani 1 1 d .
H2 H 0.6237 1.0215 0.6259 0.040 Uiso 1 1 calc R
C3 C 0.55316(9) 0.97208(10) 0.6167(3) 0.0332(6) Uani 1 1 d .
H3 H 0.5501 0.9541 0.5332 0.040 Uiso 1 1 calc R
C4 C 0.51575(8) 0.96502(8) 0.7128(3) 0.0231(5) Uani 1 1 d .
C5 C 0.46936(8) 0.92796(8) 0.7006(3) 0.0239(5) Uani 1 1 d .
C6 C 0.43496(8) 0.91847(8) 0.8036(3) 0.0232(5) Uani 1 1 d .
C7 C 0.38605(9) 0.88202(9) 0.7897(3) 0.0307(6) Uani 1 1 d .
H7 H 0.3725 0.8600 0.7134 0.037 Uiso 1 1 calc R
C8 C 0.36346(9) 0.88532(9) 0.9050(3) 0.0306(6) Uani 1 1 d .
H8 H 0.3308 0.8661 0.9254 0.037 Uiso 1 1 calc R
C9 C 0.39767(8) 0.92327(8) 0.9925(3) 0.0239(5) Uani 1 1 d .
C10 C 0.38685(8) 0.93837(9) 1.1192(3) 0.0249(5) Uani 1 1 d .
C11 C 0.33615(8) 0.91301(9) 1.1633(3) 0.0268(6) Uani 1 1 d .
C12 C 0.31991(9) 0.87996(10) 1.2729(3) 0.0315(6) Uani 1 1 d .
H12 H 0.3412 0.8737 1.3247 0.038 Uiso 1 1 calc R
C13 C 0.47706(9) 1.08275(9) 0.9724(3) 0.0315(6) Uani 1 1 d .
H13 H 0.4997 1.0948 1.0477 0.038 Uiso 1 1 calc R
C14 C 0.43814(10) 1.02789(9) 0.8001(3) 0.0299(6) Uani 1 1 d .
H14 H 0.4325 1.0002 0.7505 0.036 Uiso 1 1 calc R
C15 C 0.30325(9) 0.92068(10) 1.0925(3) 0.0311(6) Uani 1 1 d .
H15 H 0.3128 0.9431 1.0169 0.037 Uiso 1 1 calc R
C16 C 0.45581(8) 0.89620(9) 0.5719(3) 0.0273(6) Uani 1 1 d .
C17 C 0.44225(10) 0.84905(10) 0.5856(3) 0.0372(7) Uani 1 1 d .
H17 H 0.4419 0.8365 0.6778 0.045 Uiso 1 1 calc R
C18 C 0.42905(11) 0.81956(11) 0.4652(4) 0.0460(8) Uani 1 1 d .
H18 H 0.4200 0.7873 0.4767 0.055 Uiso 1 1 calc R
C19 C 0.42897(10) 0.83682(11) 0.3297(3) 0.0432(7) Uani 1 1 d .
C20 C 0.44251(10) 0.88404(11) 0.3167(3) 0.0386(7) Uani 1 1 d .
H20 H 0.4426 0.8965 0.2245 0.046 Uiso 1 1 calc R
C21 C 0.45592(9) 0.91348(10) 0.4350(3) 0.0314(6) Uani 1 1 d .
H21 H 0.4653 0.9458 0.4229 0.038 Uiso 1 1 calc R
C22 C 0.41604(15) 0.80554(15) 0.1974(4) 0.0707(11) Uani 1 1 d .
H22A H 0.4033 0.8174 0.1235 0.106 Uiso 1 1 calc R
H22B H 0.3922 0.7732 0.2230 0.106 Uiso 1 1 calc R
H22C H 0.4442 0.8059 0.1605 0.106 Uiso 1 1 calc R
C111 C 0.3333 0.6667 0.6667 0.106 Uiso 0.50 6 d SPD
O111 O 0.3333 0.6667 0.5420(2) 0.106 Uiso 0.50 3 d SPD
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
N2 Co1 N2 179.995(1) . 10_677
N2 Co1 N1 88.53(8) . .
N2 Co1 N1 91.48(8) 10_677 .
N2 Co1 N1 91.48(8) . 10_677
N2 Co1 N1 88.52(8) 10_677 10_677
N1 Co1 N1 180.00(10) . 10_677
N2 Co1 N3 93.07(8) . 10_677
N2 Co1 N3 86.93(8) 10_677 10_677
N1 Co1 N3 83.75(7) . 10_677
N1 Co1 N3 96.26(7) 10_677 10_677
N2 Co1 N3 86.93(8) . .
N2 Co1 N3 93.06(8) 10_677 .
N1 Co1 N3 96.25(7) . .
N1 Co1 N3 83.74(7) 10_677 .
N3 Co1 N3 179.996(1) 10_677 .
C4 N1 C1 105.49(19) . .
C4 N1 Co1 128.11(15) . .
C1 N1 Co1 125.62(16) . .
C6 N2 C9 105.15(19) . .
C6 N2 Co1 128.86(15) . .
C9 N2 Co1 125.73(15) . .
C13 N3 C14 116.5(2) . .
C13 N3 Co1 119.69(16) . .
C14 N3 Co1 122.46(16) . .
N1 C1 C10 125.7(2) . 10_677
N1 C1 C2 110.1(2) . .
C10 C1 C2 124.2(2) 10_677 .
C3 C2 C1 107.0(2) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 107.3(2) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N1 C4 C5 125.8(2) . .
N1 C4 C3 110.2(2) . .
C5 C4 C3 123.9(2) . .
C6 C5 C4 123.0(2) . .
C6 C5 C16 118.1(2) . .
C4 C5 C16 118.9(2) . .
N2 C6 C5 125.5(2) . .
N2 C6 C7 110.4(2) . .
C5 C6 C7 124.1(2) . .
C8 C7 C6 106.8(2) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C10 125.8(2) . .
N2 C9 C8 110.1(2) . .
C10 C9 C8 124.1(2) . .
C1 C10 C9 125.1(2) 10_677 .
C1 C10 C11 118.5(2) 10_677 .
C9 C10 C11 116.4(2) . .
C12 C11 C15 117.5(2) . .
C12 C11 C10 121.5(2) . .
C15 C11 C10 121.0(2) . .
C13 C12 C11 119.1(2) 6_465 .
C13 C12 H12 120.5 6_465 .
C11 C12 H12 120.5 . .
N3 C13 C12 124.0(2) . 8_664
N3 C13 H13 118.0 . .
C12 C13 H13 118.0 8_664 .
N3 C14 C15 123.9(2) . 8_664
N3 C14 H14 118.1 . .
C15 C14 H14 118.1 8_664 .
C14 C15 C11 119.1(2) 6_465 .
C14 C15 H15 120.5 6_465 .
C11 C15 H15 120.5 . .
C17 C16 C21 118.1(2) . .
C17 C16 C5 121.2(2) . .
C21 C16 C5 120.7(2) . .
C16 C17 C18 120.8(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 120.8(3) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C18 118.1(3) . .
C20 C19 C22 120.5(3) . .
C18 C19 C22 121.4(3) . .
C21 C20 C19 121.4(3) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C16 120.7(3) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O111 C111 O111 179.982(1) . 13_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.9947(19) .
Co1 N2 1.9947(19) 10_677
Co1 N1 2.0081(19) .
Co1 N1 2.0082(19) 10_677
Co1 N3 2.282(2) 10_677
Co1 N3 2.282(2) .
N1 C4 1.373(3) .
N1 C1 1.376(3) .
N2 C6 1.376(3) .
N2 C9 1.383(3) .
N3 C13 1.332(3) .
N3 C14 1.333(3) .
C1 C10 1.388(4) 10_677
C1 C2 1.444(3) .
C2 C3 1.340(4) .
C2 H2 0.9500 .
C3 C4 1.439(3) .
C3 H3 0.9500 .
C4 C5 1.395(3) .
C5 C6 1.391(3) .
C5 C16 1.501(3) .
C6 C7 1.446(3) .
C7 C8 1.339(4) .
C7 H7 0.9500 .
C8 C9 1.438(4) .
C8 H8 0.9500 .
C9 C10 1.393(3) .
C10 C1 1.388(4) 10_677
C10 C11 1.494(3) .
C11 C12 1.385(4) .
C11 C15 1.388(3) .
C12 C13 1.382(4) 6_465
C12 H12 0.9500 .
C13 C12 1.381(4) 8_664
C13 H13 0.9500 .
C14 C15 1.382(3) 8_664
C14 H14 0.9500 .
C15 C14 1.382(3) 6_465
C15 H15 0.9500 .
C16 C17 1.382(4) .
C16 C21 1.394(4) .
C17 C18 1.400(4) .
C17 H17 0.9500 .
C18 C19 1.384(4) .
C18 H18 0.9500 .
C19 C20 1.383(4) .
C19 C22 1.520(4) .
C20 C21 1.383(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C111 O111 1.162(2) .
C111 O111 1.162(2) 13_566
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
N2 Co1 N1 C4 -3.18(19) . .
N2 Co1 N1 C4 176.82(19) 10_677 .
N1 Co1 N1 C4 -134(5) 10_677 .
N3 Co1 N1 C4 90.07(19) 10_677 .
N3 Co1 N1 C4 -89.94(19) . .
N2 Co1 N1 C1 -171.6(2) . .
N2 Co1 N1 C1 8.4(2) 10_677 .
N1 Co1 N1 C1 58(5) 10_677 .
N3 Co1 N1 C1 -78.34(19) 10_677 .
N3 Co1 N1 C1 101.66(19) . .
N2 Co1 N2 C6 139(5) 10_677 .
N1 Co1 N2 C6 -0.35(19) . .
N1 Co1 N2 C6 179.65(19) 10_677 .
N3 Co1 N2 C6 -84.00(19) 10_677 .
N3 Co1 N2 C6 96.00(19) . .
N2 Co1 N2 C9 -34(5) 10_677 .
N1 Co1 N2 C9 -173.60(18) . .
N1 Co1 N2 C9 6.40(18) 10_677 .
N3 Co1 N2 C9 102.74(18) 10_677 .
N3 Co1 N2 C9 -77.25(18) . .
N2 Co1 N3 C13 143.65(19) . .
N2 Co1 N3 C13 -36.35(19) 10_677 .
N1 Co1 N3 C13 -128.17(19) . .
N1 Co1 N3 C13 51.83(19) 10_677 .
N3 Co1 N3 C13 -15(4) 10_677 .
N2 Co1 N3 C14 -22.7(2) . .
N2 Co1 N3 C14 157.3(2) 10_677 .
N1 Co1 N3 C14 65.5(2) . .
N1 Co1 N3 C14 -114.5(2) 10_677 .
N3 Co1 N3 C14 179(4) 10_677 .
C4 N1 C1 C10 -177.2(2) . 10_677
Co1 N1 C1 C10 -6.7(3) . 10_677
C4 N1 C1 C2 0.2(3) . .
Co1 N1 C1 C2 170.76(17) . .
N1 C1 C2 C3 0.0(3) . .
C10 C1 C2 C3 177.5(3) 10_677 .
C1 C2 C3 C4 -0.3(3) . .
C1 N1 C4 C5 175.6(2) . .
Co1 N1 C4 C5 5.4(3) . .
C1 N1 C4 C3 -0.4(3) . .
Co1 N1 C4 C3 -170.61(17) . .
C2 C3 C4 N1 0.4(3) . .
C2 C3 C4 C5 -175.7(2) . .
N1 C4 C5 C6 -3.2(4) . .
C3 C4 C5 C6 172.3(2) . .
N1 C4 C5 C16 177.8(2) . .
C3 C4 C5 C16 -6.7(4) . .
C9 N2 C6 C5 176.5(2) . .
Co1 N2 C6 C5 2.2(3) . .
C9 N2 C6 C7 -0.9(3) . .
Co1 N2 C6 C7 -175.19(16) . .
C4 C5 C6 N2 -0.7(4) . .
C16 C5 C6 N2 178.3(2) . .
C4 C5 C6 C7 176.3(2) . .
C16 C5 C6 C7 -4.7(4) . .
N2 C6 C7 C8 0.8(3) . .
C5 C6 C7 C8 -176.5(2) . .
C6 C7 C8 C9 -0.5(3) . .
C6 N2 C9 C10 -176.9(2) . .
Co1 N2 C9 C10 -2.4(3) . .
C6 N2 C9 C8 0.6(3) . .
Co1 N2 C9 C8 175.14(16) . .
C7 C8 C9 N2 -0.1(3) . .
C7 C8 C9 C10 177.5(2) . .
N2 C9 C10 C1 -2.7(4) . 10_677
C8 C9 C10 C1 -179.8(2) . 10_677
N2 C9 C10 C11 176.7(2) . .
C8 C9 C10 C11 -0.5(4) . .
C1 C10 C11 C12 -76.8(3) 10_677 .
C9 C10 C11 C12 103.8(3) . .
C1 C10 C11 C15 105.3(3) 10_677 .
C9 C10 C11 C15 -74.1(3) . .
C15 C11 C12 C13 0.3(4) . 6_465
C10 C11 C12 C13 -177.6(2) . 6_465
C14 N3 C13 C12 -0.1(4) . 8_664
Co1 N3 C13 C12 -167.3(2) . 8_664
C13 N3 C14 C15 0.2(4) . 8_664
Co1 N3 C14 C15 166.9(2) . 8_664
C12 C11 C15 C14 -0.3(4) . 6_465
C10 C11 C15 C14 177.7(2) . 6_465
C6 C5 C16 C17 -64.2(3) . .
C4 C5 C16 C17 114.9(3) . .
C6 C5 C16 C21 114.9(3) . .
C4 C5 C16 C21 -66.1(3) . .
C21 C16 C17 C18 0.0(4) . .
C5 C16 C17 C18 179.1(2) . .
C16 C17 C18 C19 -0.4(4) . .
C17 C18 C19 C20 0.3(4) . .
C17 C18 C19 C22 178.3(3) . .
C18 C19 C20 C21 0.1(4) . .
C22 C19 C20 C21 -177.8(3) . .
C19 C20 C21 C16 -0.5(4) . .
C17 C16 C21 C20 0.4(4) . .
C5 C16 C21 C20 -178.7(2) . .
