#------------------------------------------------------------------------------
#$Date: 2017-11-10 13:03:21 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547970.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_1547970
loop_
_publ_author_name
'Quan-Guo Zhai'
'Xianhui Bu'
'Chengyu Mao'
'Xiang Zhao'
'Luke Daemen'
'Yongqiang Cheng'
'Anibal J. Ramirez-Cuesta'
'Pingyun Feng'
_publ_section_title
;
 An ultra-tunable platform for molecular engineering of high-performance
 crystalline porous materials
;
_journal_name_full               'Nature Communications'
_journal_page_first              13645
_journal_paper_doi               10.1038/ncomms13645
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C42 H28 Co3 N9 O13'
_chemical_formula_weight         1043.52
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.0539(4)
_cell_length_b                   17.0539(4)
_cell_length_c                   14.9837(7)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.39
_cell_volume                     3774.0(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19028
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1318P)²+2.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1122
_reflns_number_total             1292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            12.cif
_cod_data_source_block           12
_cod_database_code               1547970
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52960(5) 0.26480(2) 0.2500 0.0199(3) Uani 1 4 d S T P . .
C1 C 0.57389(16) 0.42611(16) 0.1278(3) 0.0365(11) Uani 1 2 d S T P . .
C2 C 0.53567(18) 0.46433(18) 0.0614(3) 0.0451(13) Uani 1 2 d S T P . .
C3A C 0.4572(16) 0.4059(17) 0.0115(11) 0.072(5) Uani 0.5 1 d . . P . .
N3A N 0.4134(15) 0.3117(15) 0.0180(15) 0.105(6) Uiso 0.25 1 d . . P . .
H3A H 0.3770 0.2845 0.0616 0.125 Uiso 0.25 1 calc R U P . .
H3B H 0.4230 0.2808 -0.0215 0.125 Uiso 0.25 1 calc R U P . .
C3B C 0.4428(16) 0.4209(17) 0.0479(11) 0.072(5) Uani 0.5 1 d . . P . .
C4 C 0.3352(4) 0.2334(4) 0.2500 0.0633(17) Uani 1 2 d S T P . .
H4A H 0.3664 0.2963 0.2500 0.076 Uiso 1 2 calc R U P . .
C5 C 0.2424(4) 0.1896(4) 0.2500 0.068(2) Uani 1 2 d S T P . .
H5A H 0.2127 0.2229 0.2500 0.081 Uiso 1 2 calc R U P . .
C6 C 0.1934(4) 0.0967(2) 0.2500 0.0342(14) Uani 1 4 d S T P . .
C7 C 0.0927(4) 0.0463(2) 0.2500 0.0342(14) Uani 1 4 d S T P . .
N1 N 0.3836(3) 0.19182(17) 0.2500 0.0340(12) Uani 1 4 d S T P . .
N2 N 0.0468(2) 0.0936(4) 0.2500 0.0463(15) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.0153(12) Uani 1 12 d S T P . .
O2 O 0.52264(17) 0.34726(18) 0.15316(18) 0.0541(8) Uani 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'
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
O1 Co1 O2 92.85(7) . 21
O1 Co1 O2 92.85(7) . 12
O2 Co1 O2 89.29(17) 21 12
O1 Co1 O2 92.85(7) . .
O2 Co1 O2 90.43(17) 21 .
O2 Co1 O2 174.29(15) 12 .
O1 Co1 O2 92.85(7) . 16_556
O2 Co1 O2 174.29(15) 21 16_556
O2 Co1 O2 90.43(17) 12 16_556
O2 Co1 O2 89.29(17) . 16_556
O1 Co1 N1 180.00(4) . .
O2 Co1 N1 87.15(7) 21 .
O2 Co1 N1 87.15(7) 12 .
O2 Co1 N1 87.15(7) . .
O2 Co1 N1 87.15(7) 16_556 .
O2 C1 O2 126.6(4) 19_665 .
O2 C1 C2 116.7(2) 19_665 .
O2 C1 C2 116.7(2) . .
C3B C2 C3B 113.7(19) . 19_665
C3B C2 C3A 28.8(10) . .
C3B C2 C3A 120.2(5) 19_665 .
C3B C2 C3A 120.2(5) . 19_665
C3B C2 C3A 28.8(10) 19_665 19_665
C3A C2 C3A 110.9(16) . 19_665
C3B C2 C1 119.5(9) . .
C3B C2 C1 119.5(9) 19_665 .
C3A C2 C1 120.4(9) . .
C3A C2 C1 120.3(9) 19_665 .
C3B C3A C3B 91(3) . 7
C3B C3A N3A 107(4) . .
C3B C3A N3A 117(3) 7 .
C3B C3A C2 73(4) . .
C3B C3A C2 120(3) 7 .
N3A C3A C2 123.1(18) . .
C3B C3A C3A 64(3) . 7
C3B C3A C3A 26.7(10) 7 7
N3A C3A C3A 122.4(13) . 7
C2 C3A C3A 108.7(11) . 7
C3A N3A C3B 22.8(11) . .
C3A N3A H3A 120.0 . .
C3B N3A H3A 97.2 . .
C3A N3A H3B 120.0 . .
C3B N3A H3B 142.8 . .
H3A N3A H3B 120.0 . .
C3A C3B C2 78(4) . .
C3A C3B C3A 89(3) . 7
C2 C3B C3A 120(3) . 7
C3A C3B C3B 63(3) . 7
C2 C3B C3B 110.4(9) . 7
C3A C3B C3B 26.3(12) 7 7
C3A C3B N3A 51(4) . .
C2 C3B N3A 104.5(14) . .
C3A C3B N3A 111(2) 7 .
C3B C3B N3A 92.5(12) 7 .
N1 C4 C5 124.4(5) . .
N1 C4 H4A 117.8 . .
C5 C4 H4A 117.8 . .
C4 C5 C6 119.9(5) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C5 116.4(6) . 21
C5 C6 C7 121.8(3) . .
C5 C6 C7 121.8(3) 21 .
N2 C7 N2 121.0(6) 3 .
N2 C7 C6 119.5(3) 3 .
N2 C7 C6 119.5(3) . .
C4 N1 C4 114.9(6) . 21
C4 N1 Co1 122.5(3) . .
C4 N1 Co1 122.5(3) 21 .
C7 N2 C7 119.0(6) 2 .
Co1 O1 Co1 120.0 2_655 3_665
Co1 O1 Co1 120.0 2_655 .
Co1 O1 Co1 120.0 3_665 .
C1 O2 Co1 134.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0243(7) .
Co1 O2 2.065(2) 21
Co1 O2 2.065(2) 12
Co1 O2 2.065(2) .
Co1 O2 2.065(2) 16_556
Co1 N1 2.156(5) .
C1 O2 1.242(3) 19_665
C1 O2 1.242(3) .
C1 C2 1.504(6) .
C2 C3B 1.39(2) .
C2 C3B 1.39(2) 19_665
C2 C3A 1.42(2) .
C2 C3A 1.42(2) 19_665
C3A C3B 0.70(3) .
C3A C3B 1.400(9) 7
C3A N3A 1.40(3) .
C3A C3A 1.55(4) 7
N3A C3B 1.73(3) .
N3A H3A 0.8600 .
N3A H3B 0.8600 .
C3B C3A 1.400(9) 7
C3B C3B 1.57(4) 7
C4 N1 1.330(6) .
C4 C5 1.371(8) .
C4 H4A 0.9300 .
C5 C6 1.373(6) .
C5 H5A 0.9300 .
C6 C5 1.373(6) 21
C6 C7 1.488(9) .
C7 N2 1.375(4) 3
C7 N2 1.375(4) .
N1 C4 1.330(6) 21
N2 C7 1.375(4) 2
O1 Co1 2.0243(7) 2_655
O1 Co1 2.0243(7) 3_665
