#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:10:06 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515347.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_4515347
loop_
_publ_author_name
'Zhao, Xiaoyu'
'Song, Xiaoyu'
'Li, Yang'
'Chang, Ze'
'Chen, Long'
_publ_section_title
;
 Targeted Construction of Light-Harvesting Metal-Organic Frameworks
 Featuring Efficient Host-Guest Energy Transfer.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              5633
_journal_page_last               5640
_journal_paper_doi               10.1021/acsami.7b17755
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C31 H20 N2 O4 Zn'
_chemical_formula_weight         549.86
_space_group_crystal_system      hexagonal
_space_group_IT_number           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.8016(18)
_cell_length_b                   16.8016(18)
_cell_length_c                   25.828(5)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.2
_cell_volume                     6314.3(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63724
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3035
_reflns_number_total             4896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b17755_si_002.cif
_cod_data_source_block           MOF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6314.3(18)
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_database_code               4515347
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'-y, -x, -z+1/3'
'x-y, -y, -z'
'x, x-y, -z+2/3'
'y, x, -z+1/3'
'-x+y, y, -z'
'-x, -x+y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2552(12) 0.9303(6) 0.6931(8) 0.215(10) Uani 1 1 d . . .
H1 H 0.2073 0.8936 0.7155 0.258 Uiso 1 1 calc R U .
C2 C 0.2862(10) 1.0250(6) 0.6908(7) 0.194(9) Uani 1 1 d . . .
H2 H 0.2525 1.0480 0.7071 0.233 Uiso 1 1 calc R U .
C3 C 0.3640(4) 1.0829(4) 0.6655(4) 0.0842(18) Uani 1 1 d . . .
C4 C 0.3954(12) 1.0379(8) 0.6394(9) 0.222(10) Uani 1 1 d . . .
H4 H 0.4411 1.0712 0.6152 0.266 Uiso 1 1 calc R U .
C5 C 0.3687(9) 0.9500(7) 0.6440(7) 0.181(8) Uani 1 1 d . . .
H5 H 0.4079 0.9299 0.6320 0.217 Uiso 1 1 calc R U .
C6 C 0.4020(4) 1.1841(4) 0.6668(3) 0.0820(17) Uani 1 1 d . . .
C7 C 0.3720(5) 1.2240(5) 0.7013(3) 0.0875(19) Uani 1 1 d . . .
H7 H 0.3278 1.1874 0.7256 0.105 Uiso 1 1 calc R U .
C8 C 0.4057(6) 1.3183(4) 0.7015(3) 0.090(2) Uani 1 1 d . . .
H8 H 0.3810 1.3436 0.7240 0.108 Uiso 1 1 calc R U .
C9 C 0.4778(4) 1.3758(4) 0.6672(4) 0.0836(17) Uani 1 1 d . . .
C10 C 0.5102(5) 1.3341(5) 0.6320(3) 0.0878(19) Uani 1 1 d . . .
H10 H 0.5575 1.3703 0.6093 0.105 Uiso 1 1 calc R U .
C11 C 0.4712(4) 1.2387(5) 0.6313(4) 0.092(2) Uani 1 1 d . . .
H11 H 0.4913 1.2113 0.6072 0.111 Uiso 1 1 calc R U .
C12 C 0.5225(3) 1.4775(3) 0.6667 0.075(2) Uani 1 2 d S T P
C13 C 0.2647(10) 0.6751(11) 0.5913(6) 0.150(6) Uani 1 1 d . . .
C14 C 0.2853(8) 0.6320(10) 0.5408(3) 0.128(4) Uani 1 1 d . . .
C15 C 0.2373(8) 0.5356(8) 0.5410(4) 0.137(4) Uani 1 1 d . . .
H15 H 0.1999 0.5012 0.5683 0.165 Uiso 1 1 calc R U .
C16 C 0.2491(7) 0.4983(14) 0.5000 0.160(7) Uani 1 2 d S T P
H16 H 0.2172 0.4344 0.5000 0.192 Uiso 1 2 calc R U P
C17 C 0.3378(5) 0.6756(10) 0.5000 0.103(3) Uani 1 2 d S T P
H17 H 0.3698 0.7395 0.5000 0.124 Uiso 1 2 calc R U P
N1 N 0.2927(3) 0.8910(4) 0.6637(3) 0.0863(15) Uani 1 1 d . . .
O1 O 0.3122(13) 0.7582(11) 0.5879(4) 0.218(7) Uani 1 1 d . . .
O2 O 0.2143(6) 0.6179(9) 0.6267(4) 0.153(3) Uani 1 1 d . . .
Zn1 Zn 0.24697(4) 0.75303(4) 0.6667 0.0784(4) Uani 1 2 d S T P
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'
Zn Zn 0.2839 1.4301 '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
N1 C1 C2 122.0(10) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 120.9(10) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 111.1(9) . .
C4 C3 C6 127.4(9) . .
C2 C3 C6 121.4(8) . .
C3 C4 C5 126.5(14) . .
C3 C4 H4 116.8 . .
C5 C4 H4 116.8 . .
N1 C5 C4 123.9(10) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C11 119.9(6) . .
C7 C6 C3 121.8(7) . .
C11 C6 C3 118.3(7) . .
C6 C7 C8 121.7(7) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C9 119.8(6) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 118.3(6) . .
C10 C9 C12 117.9(6) . .
C8 C9 C12 123.9(6) . .
C11 C10 C9 120.2(7) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C6 120.0(7) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
C12 C12 C9 124.0(3) 4_685 7_776
C12 C12 C9 124.0(3) 4_685 .
C9 C12 C9 111.9(7) 7_776 .
O1 C13 O2 135.7(17) . .
O1 C13 C14 107.0(15) . .
O2 C13 C14 116.6(12) . .
C17 C14 C15 118.6(9) . .
C17 C14 C13 128.6(13) . .
C15 C14 C13 112.8(11) . .
C16 C15 C14 114.6(12) . .
C16 C15 H15 122.7 . .
C14 C15 H15 122.7 . .
C15 C16 C15 130.4(19) 11_556 .
C15 C16 H16 114.8 11_556 .
C15 C16 H16 114.8 . .
C14 C17 C14 123.1(15) 11_556 .
C14 C17 H17 118.4 11_556 .
C14 C17 H17 118.4 . .
C5 N1 C1 112.2(7) . .
C5 N1 Zn1 124.1(5) . .
C1 N1 Zn1 122.0(6) . .
C13 O1 Zn1 82.3(13) . .
C13 O2 Zn1 80.7(10) . .
N1 Zn1 N1 98.0(3) 7_666 .
N1 Zn1 O1 91.3(4) 7_666 7_666
N1 Zn1 O1 118.5(4) . 7_666
N1 Zn1 O1 118.5(4) 7_666 .
N1 Zn1 O1 91.3(4) . .
O1 Zn1 O1 135.2(4) 7_666 .
N1 Zn1 O2 150.7(4) 7_666 7_666
N1 Zn1 O2 88.8(3) . 7_666
O1 Zn1 O2 60.8(4) 7_666 7_666
O1 Zn1 O2 89.6(4) . 7_666
N1 Zn1 O2 88.8(3) 7_666 .
N1 Zn1 O2 150.7(4) . .
O1 Zn1 O2 89.6(4) 7_666 .
O1 Zn1 O2 60.8(4) . .
O2 Zn1 O2 99.0(4) 7_666 .
N1 Zn1 C13 120.0(4) 7_666 7_666
N1 Zn1 C13 104.3(4) . 7_666
O1 Zn1 C13 29.5(4) 7_666 7_666
O1 Zn1 C13 115.9(4) . 7_666
O2 Zn1 C13 31.3(4) 7_666 7_666
O2 Zn1 C13 96.6(3) . 7_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(12) .
C1 C2 1.406(13) .
C1 H1 0.9300 .
C2 C3 1.346(13) .
C2 H2 0.9300 .
C3 C4 1.304(15) .
C3 C6 1.489(8) .
C4 C5 1.317(16) .
C4 H4 0.9300 .
C5 N1 1.268(12) .
C5 H5 0.9300 .
C6 C7 1.356(10) .
C6 C11 1.403(11) .
C7 C8 1.390(10) .
C7 H7 0.9300 .
C8 C9 1.420(11) .
C8 H8 0.9300 .
C9 C10 1.411(11) .
C9 C12 1.485(7) .
C10 C11 1.397(10) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C12 1.307(16) 4_685
C12 C9 1.485(7) 7_776
C13 O1 1.217(17) .
C13 O2 1.290(17) .
C13 C14 1.61(2) .
C14 C17 1.333(14) .
C14 C15 1.402(15) .
C15 C16 1.296(14) .
C15 H15 0.9300 .
C16 C15 1.296(14) 11_556
C16 H16 0.9300 .
C17 C14 1.333(14) 11_556
C17 H17 0.9300 .
N1 Zn1 2.047(5) .
O1 Zn1 2.291(13) .
O2 Zn1 2.297(11) .
Zn1 N1 2.047(5) 7_666
Zn1 O1 2.290(13) 7_666
Zn1 O2 2.297(11) 7_666
Zn1 C13 2.446(18) 7_666
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_4
N1 C1 C2 C3 -11(3) .
C1 C2 C3 C4 9(3) .
C1 C2 C3 C6 -174.5(16) .
C2 C3 C4 C5 -13(3) .
C6 C3 C4 C5 170.2(19) .
C3 C4 C5 N1 20(4) .
C4 C3 C6 C7 -169.7(16) .
C2 C3 C6 C7 13.8(16) .
C4 C3 C6 C11 9.7(19) .
C2 C3 C6 C11 -166.8(12) .
C11 C6 C7 C8 2.5(12) .
C3 C6 C7 C8 -178.1(8) .
C6 C7 C8 C9 -4.4(13) .
C7 C8 C9 C10 3.0(12) .
C7 C8 C9 C12 -175.9(7) .
C8 C9 C10 C11 0.3(12) .
C12 C9 C10 C11 179.3(7) .
C9 C10 C11 C6 -2.3(12) .
C7 C6 C11 C10 0.9(12) .
C3 C6 C11 C10 -178.5(7) .
C10 C9 C12 C12 133.2(5) 4_685
C8 C9 C12 C12 -47.9(9) 4_685
C10 C9 C12 C9 -46.8(5) 7_776
C8 C9 C12 C9 132.1(9) 7_776
O1 C13 C14 C17 -5.0(12) .
O2 C13 C14 C17 -177.0(8) .
O1 C13 C14 C15 177.5(10) .
O2 C13 C14 C15 5.5(13) .
C17 C14 C15 C16 -0.4(14) .
C13 C14 C15 C16 177.3(8) .
C14 C15 C16 C15 0.2(7) 11_556
C15 C14 C17 C14 0.2(7) 11_556
C13 C14 C17 C14 -177.1(9) 11_556
C4 C5 N1 C1 -19(3) .
C4 C5 N1 Zn1 175.8(19) .
C2 C1 N1 C5 14(3) .
C2 C1 N1 Zn1 -179.6(15) .
O2 C13 O1 Zn1 -8.1(15) .
C14 C13 O1 Zn1 -177.9(6) .
O1 C13 O2 Zn1 8.1(15) .
C14 C13 O2 Zn1 177.2(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.019 -0.005 -0.004 6485 828 ' '
