#------------------------------------------------------------------------------
#$Date: 2017-11-10 13:03:38 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547971.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_1547971
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 N9 O13 Zn3'
_chemical_formula_weight         1062.84
_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    1574
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.16
_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 0.603
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.603
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8031
_diffrn_reflns_point_group_measured_fraction_full 0.603
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.890
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    0.990
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0501
_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          0.1545
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                691
_reflns_number_total             795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            13.cif
_cod_data_source_block           13
_cod_database_code               1547971
_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
Zn1 Zn 0.52977(6) 0.26488(3) 0.2500 0.0300(6) Uani 1 4 d S T P . .
C1 C 0.5740(2) 0.4260(2) 0.1273(5) 0.050(2) Uani 1 2 d S T P . .
C2 C 0.5356(3) 0.4644(3) 0.0618(5) 0.059(2) Uani 1 2 d S T P . .
C3A C 0.455(2) 0.407(3) 0.0094(12) 0.076(7) Uani 0.5 1 d . . P . .
N3A N 0.4124(17) 0.3085(17) 0.0165(19) 0.103(8) Uiso 0.25 1 d . . P . .
H3A H 0.3827 0.2812 0.0638 0.124 Uiso 0.25 1 calc R U P . .
H3B H 0.4172 0.2778 -0.0266 0.124 Uiso 0.25 1 calc R U P . .
C3B C 0.444(2) 0.418(3) 0.0493(12) 0.076(7) Uani 0.5 1 d . . P . .
C4 C 0.3361(5) 0.2335(5) 0.2500 0.072(3) Uani 1 2 d S T P . .
H4A H 0.3673 0.2964 0.2500 0.086 Uiso 1 2 calc R U P . .
C5 C 0.2420(5) 0.1888(5) 0.2500 0.074(3) Uani 1 2 d S T P . .
H5A H 0.2121 0.2218 0.2500 0.089 Uiso 1 2 calc R U P . .
C6 C 0.1936(6) 0.0968(3) 0.2500 0.042(3) Uani 1 4 d S T P . .
C7 C 0.0938(6) 0.0469(3) 0.2500 0.041(3) Uani 1 4 d S T P . .
N1 N 0.3837(5) 0.1919(3) 0.2500 0.044(2) Uani 1 4 d S T P . .
N2 N 0.0466(3) 0.0932(6) 0.2500 0.055(2) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.0117(19) Uani 1 12 d S T P . .
O2 O 0.5229(2) 0.3472(3) 0.1528(3) 0.0668(13) 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'
Zn Zn 0.2839 1.4301 '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 Zn1 O2 92.82(10) . 21
O1 Zn1 O2 92.82(10) . 12
O2 Zn1 O2 89.7(3) 21 12
O1 Zn1 O2 92.82(10) . .
O2 Zn1 O2 90.1(3) 21 .
O2 Zn1 O2 174.4(2) 12 .
O1 Zn1 O2 92.82(10) . 16_556
O2 Zn1 O2 174.4(2) 21 16_556
O2 Zn1 O2 90.1(3) 12 16_556
O2 Zn1 O2 89.7(3) . 16_556
O1 Zn1 N1 180.00(6) . .
O2 Zn1 N1 87.18(10) 21 .
O2 Zn1 N1 87.18(10) 12 .
O2 Zn1 N1 87.18(10) . .
O2 Zn1 N1 87.18(10) 16_556 .
O2 C1 O2 126.5(7) 19_665 .
O2 C1 C2 116.7(3) 19_665 .
O2 C1 C2 116.8(3) . .
C3B C2 C3B 118(3) . 19_665
C3B C2 C3A 27.8(18) . .
C3B C2 C3A 120.1(7) 19_665 .
C3B C2 C3A 120.1(7) . 19_665
C3B C2 C3A 27.8(18) 19_665 19_665
C3A C2 C3A 108(2) . 19_665
C3B C2 C1 117.6(13) . .
C3B C2 C1 117.6(13) 19_665 .
C3A C2 C1 122.2(14) . .
C3A C2 C1 122.2(14) 19_665 .
C3B C3A C3B 100(6) . 7
C3B C3A N3A 102(6) . .
C3B C3A N3A 119(4) 7 .
C3B C3A C2 69(5) . .
C3B C3A C2 122(4) 7 .
N3A C3A C2 119(2) . .
C3B C3A C3A 72(6) . 7
C3B C3A C3A 27.9(13) 7 7
N3A C3A C3A 124.6(17) . 7
C2 C3A C3A 110(2) . 7
C3A N3A C3B 22.6(14) . .
C3A N3A H3A 120.0 . .
C3B N3A H3A 97.4 . .
C3A N3A H3B 120.0 . .
C3B N3A H3B 142.6 . .
H3A N3A H3B 120.0 . .
C3A C3B C2 83(6) . .
C3A C3B C3A 80(6) . 7
C2 C3B C3A 118(4) . 7
C3A C3B C3B 56(4) . 7
C2 C3B C3B 110.2(11) . 7
C3A C3B C3B 24(2) 7 7
C3A C3B N3A 55(6) . .
C2 C3B N3A 108(2) . .
C3A C3B N3A 110(3) 7 .
C3B C3B N3A 92.9(17) 7 .
N1 C4 C5 123.9(7) . .
N1 C4 H4A 118.0 . .
C5 C4 H4A 118.0 . .
C4 C5 C6 120.1(7) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C5 116.5(9) . 21
C5 C6 C7 121.7(4) . .
C5 C6 C7 121.7(5) 21 .
N2 C7 N2 119.3(9) 3 .
N2 C7 C6 120.4(5) 3 .
N2 C7 C6 120.4(5) . .
C4 N1 C4 115.5(9) . 21
C4 N1 Zn1 122.2(4) . .
C4 N1 Zn1 122.2(4) 21 .
C7 N2 C7 120.7(9) 2 .
Zn1 O1 Zn1 120.000(1) 2_655 3_665
Zn1 O1 Zn1 120.0 2_655 .
Zn1 O1 Zn1 119.999(1) 3_665 .
C1 O2 Zn1 134.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0219(9) .
Zn1 O2 2.067(4) 21
Zn1 O2 2.067(4) 12
Zn1 O2 2.067(4) .
Zn1 O2 2.067(4) 16_556
Zn1 N1 2.157(8) .
C1 O2 1.241(5) 19_665
C1 O2 1.241(5) .
C1 C2 1.499(10) .
C2 C3B 1.37(4) .
C2 C3B 1.37(4) 19_665
C2 C3A 1.45(3) .
C2 C3A 1.45(3) 19_665
C3A C3B 0.68(4) .
C3A C3B 1.393(12) 7
C3A N3A 1.47(4) .
C3A C3A 1.44(8) 7
N3A C3B 1.74(4) .
N3A H3A 0.8600 .
N3A H3B 0.8600 .
C3B C3A 1.393(12) 7
C3B C3B 1.66(5) 7
C4 N1 1.319(9) .
C4 C5 1.391(11) .
C4 H4A 0.9300 .
C5 C6 1.359(9) .
C5 H5A 0.9300 .
C6 C5 1.359(9) 21
C6 C7 1.473(14) .
C7 N2 1.381(6) 3
C7 N2 1.381(6) .
N1 C4 1.319(9) 21
N2 C7 1.381(6) 2
O1 Zn1 2.0219(9) 2_655
O1 Zn1 2.0219(9) 3_665
