#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:42:27 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/73/7227315.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_7227315
loop_
_publ_author_name
'Zeng, Cheng-Hui'
'Luo, Zhixun'
'Yao, Jiannian'
_publ_section_title
;
 Porous hydrogen-bonded organic--inorganic frameworks: weak interactions
 and selective dye filtration
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              613
_journal_paper_doi               10.1039/C6CE02367C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H60 N24 O24 Y2'
_chemical_formula_weight         1823.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-17 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.694(3)
_cell_length_b                   17.694(3)
_cell_length_c                   21.240(4)
_cell_measurement_reflns_used    10407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4804
_cell_measurement_theta_min      1.6387
_cell_volume                     5758.9(18)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22641
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1039
_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)+(0.1900P)²+8.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3213
_reflns_number_gt                2910
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02367c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227315--7227317.cif.
;
_cod_original_cell_volume        5758.8(16)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7227315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.3333 0.6667 0.44892(4) 0.0429(3) Uani 1 3 d SD
O2 O 0.4432(3) 0.7006(3) 0.37025(18) 0.0539(9) Uani 1 1 d U
O1 O 0.4083(3) 0.5845(3) 0.4303(3) 0.0793(15) Uani 1 1 d .
O1W O 0.2761(3) 0.5508(3) 0.5178(2) 0.0602(11) Uani 1 1 d D
N2 N 0.4617(3) 0.6290(3) 0.6136(2) 0.0560(12) Uani 1 1 d .
C1 C 0.4513(4) 0.6599(4) 0.6674(3) 0.0583(14) Uani 1 1 d .
H1 H 0.4638 0.7176 0.6687 0.070 Uiso 1 1 calc R
N3 N 0.2689(5) 0.4007(4) 0.5505(3) 0.0814(17) Uani 1 1 d .
N4 N 0.4496(4) 0.4177(4) 0.4710(2) 0.0656(14) Uani 1 1 d .
C9 C 0.3007(6) 0.2814(6) 0.5471(4) 0.084(2) Uani 1 1 d .
H9 H 0.3383 0.2606 0.5374 0.100 Uiso 1 1 calc R
O3 O 0.5254(4) 0.6437(5) 0.3657(3) 0.108(2) Uani 1 1 d .
N1 N 0.4633(4) 0.6482(4) 0.3872(3) 0.0745(15) Uani 1 1 d U
C5 C 0.4447(5) 0.5470(5) 0.6124(3) 0.0723(19) Uani 1 1 d .
C12 C 0.1939(7) 0.3446(6) 0.5662(5) 0.093(3) Uani 1 1 d .
H12 H 0.1544 0.3641 0.5728 0.111 Uiso 1 1 calc R
C6 C 0.4626(5) 0.5123(5) 0.5510(3) 0.0636(16) Uani 1 1 d .
C10 C 0.2209(9) 0.2267(8) 0.5644(6) 0.120(4) Uani 1 1 d .
H10 H 0.2046 0.1683 0.5694 0.144 Uiso 1 1 calc R
C8 C 0.3310(5) 0.3720(5) 0.5430(3) 0.0699(16) Uani 1 1 d U
C7 C 0.4248(6) 0.4418(6) 0.5226(4) 0.084(2) Uani 1 1 d U
C2 C 0.4224(5) 0.6100(6) 0.7229(4) 0.082(2) Uani 1 1 d .
H2 H 0.4200 0.6350 0.7608 0.099 Uiso 1 1 calc R
C4 C 0.4053(6) 0.4860(7) 0.6609(4) 0.092(2) Uani 1 1 d .
H4 H 0.3857 0.4268 0.6561 0.111 Uiso 1 1 calc R
C11 C 0.1606(9) 0.2509(7) 0.5754(5) 0.117(3) Uani 1 1 d .
H11 H 0.1035 0.2120 0.5876 0.140 Uiso 1 1 calc R
C3 C 0.3980(7) 0.5240(8) 0.7193(4) 0.102(3) Uani 1 1 d .
H3 H 0.3763 0.4891 0.7549 0.123 Uiso 1 1 calc R
H1WA H 0.310(4) 0.536(7) 0.537(4) 0.153 Uiso 1 1 d D
H1WB H 0.235(5) 0.540(7) 0.543(4) 0.153 Uiso 1 1 d 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'
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'
Y Y -2.7962 3.5667 '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
O1W Y1 O1W 83.83(18) 3_565 2_665
O1W Y1 O1W 83.83(18) 3_565 .
O1W Y1 O1W 83.83(18) 2_665 .
O1W Y1 O2 84.42(15) 3_565 2_665
O1W Y1 O2 127.31(15) 2_665 2_665
O1W Y1 O2 145.04(14) . 2_665
O1W Y1 O2 127.31(15) 3_565 3_565
O1W Y1 O2 145.04(14) 2_665 3_565
O1W Y1 O2 84.42(15) . 3_565
O2 Y1 O2 76.91(15) 2_665 3_565
O1W Y1 O2 145.04(14) 3_565 .
O1W Y1 O2 84.42(15) 2_665 .
O1W Y1 O2 127.31(15) . .
O2 Y1 O2 76.91(15) 2_665 .
O2 Y1 O2 76.91(15) 3_565 .
O1W Y1 O1 72.59(17) 3_565 3_565
O1W Y1 O1 149.77(19) 2_665 3_565
O1W Y1 O1 75.22(16) . 3_565
O2 Y1 O1 69.86(16) 2_665 3_565
O2 Y1 O1 54.74(17) 3_565 3_565
O2 Y1 O1 125.65(16) . 3_565
O1W Y1 O1 75.22(16) 3_565 2_665
O1W Y1 O1 72.59(17) 2_665 2_665
O1W Y1 O1 149.77(19) . 2_665
O2 Y1 O1 54.74(17) 2_665 2_665
O2 Y1 O1 125.65(16) 3_565 2_665
O2 Y1 O1 69.86(16) . 2_665
O1 Y1 O1 117.42(7) 3_565 2_665
O1W Y1 O1 149.77(18) 3_565 .
O1W Y1 O1 75.22(16) 2_665 .
O1W Y1 O1 72.59(17) . .
O2 Y1 O1 125.65(16) 2_665 .
O2 Y1 O1 69.86(16) 3_565 .
O2 Y1 O1 54.74(17) . .
O1 Y1 O1 117.42(7) 3_565 .
O1 Y1 O1 117.42(7) 2_665 .
O1W Y1 N1 75.66(17) 3_565 2_665
O1W Y1 N1 102.41(17) 2_665 2_665
O1W Y1 N1 157.65(17) . 2_665
O2 Y1 N1 25.21(15) 2_665 2_665
O2 Y1 N1 100.90(16) 3_565 2_665
O2 Y1 N1 74.93(17) . 2_665
O1 Y1 N1 90.05(18) 3_565 2_665
O1 Y1 N1 29.92(17) 2_665 2_665
O1 Y1 N1 129.68(19) . 2_665
O1W Y1 N1 102.41(17) 3_565 3_565
O1W Y1 N1 157.65(17) 2_665 3_565
O1W Y1 N1 75.66(17) . 3_565
O2 Y1 N1 74.93(17) 2_665 3_565
O2 Y1 N1 25.21(15) 3_565 3_565
O2 Y1 N1 100.90(16) . 3_565
O1 Y1 N1 29.92(17) 3_565 3_565
O1 Y1 N1 129.68(19) 2_665 3_565
O1 Y1 N1 90.05(18) . 3_565
N1 Y1 N1 99.93(15) 2_665 3_565
O1W Y1 N1 157.65(18) 3_565 .
O1W Y1 N1 75.66(17) 2_665 .
O1W Y1 N1 102.41(16) . .
O2 Y1 N1 100.90(16) 2_665 .
O2 Y1 N1 74.93(17) 3_565 .
O2 Y1 N1 25.21(15) . .
O1 Y1 N1 129.68(19) 3_565 .
O1 Y1 N1 90.05(18) 2_665 .
O1 Y1 N1 29.92(17) . .
N1 Y1 N1 99.93(15) 2_665 .
N1 Y1 N1 99.93(15) 3_565 .
N1 O2 Y1 96.5(4) . .
N1 O1 Y1 89.5(3) . .
Y1 O1W H1WA 120(4) . .
Y1 O1W H1WB 123(5) . .
H1WA O1W H1WB 108(5) . .
C1 N2 C5 117.9(6) . .
N2 C1 C2 123.2(7) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C12 N3 C8 116.8(7) . .
C7 N4 C6 111.4(6) . 7_666
C10 C9 C8 120.9(8) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
O2 N1 O3 123.9(7) . .
O2 N1 O1 117.6(5) . .
O3 N1 O1 118.3(6) . .
O2 N1 Y1 58.3(3) . .
O3 N1 Y1 173.4(5) . .
O1 N1 Y1 60.5(3) . .
N2 C5 C4 125.6(7) . .
N2 C5 C6 118.2(6) . .
C4 C5 C6 116.1(7) . .
N3 C12 C11 127.1(9) . .
N3 C12 H12 116.5 . .
C11 C12 H12 116.5 . .
C7 C6 N4 119.7(7) . 7_666
C7 C6 C5 134.3(7) . .
N4 C6 C5 105.6(6) 7_666 .
C9 C10 C11 123.1(10) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C9 C8 N3 118.1(7) . .
C9 C8 C7 124.4(7) . .
N3 C8 C7 117.0(6) . .
C6 C7 N4 128.8(8) . .
C6 C7 C8 119.2(8) . .
N4 C7 C8 111.7(8) . .
C3 C2 C1 117.9(8) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C5 C4 C3 113.5(9) . .
C5 C4 H4 123.3 . .
C3 C4 H4 123.3 . .
C10 C11 C12 113.6(10) . .
C10 C11 H11 123.2 . .
C12 C11 H11 123.2 . .
C2 C3 C4 121.1(8) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1W 2.301(4) 3_565
Y1 O1W 2.301(4) 2_665
Y1 O1W 2.301(4) .
Y1 O2 2.401(4) 2_665
Y1 O2 2.401(4) 3_565
Y1 O2 2.401(4) .
Y1 O1 2.442(5) 3_565
Y1 O1 2.442(5) 2_665
Y1 O1 2.442(5) .
Y1 N1 2.804(6) 2_665
Y1 N1 2.804(6) 3_565
Y1 N1 2.804(6) .
O2 N1 1.202(7) .
O1 N1 1.399(8) .
O1W H1WA 0.86(2) .
O1W H1WB 0.84(2) .
N2 C1 1.319(7) .
N2 C5 1.327(9) .
C1 C2 1.406(10) .
C1 H1 0.9300 .
N3 C12 1.241(11) .
N3 C8 1.432(9) .
N4 C7 1.328(11) .
N4 C6 1.496(9) 7_666
C9 C10 1.303(14) .
C9 C8 1.417(11) .
C9 H9 0.9300 .
O3 N1 1.229(8) .
C5 C4 1.400(11) .
C5 C6 1.540(10) .
C12 C11 1.469(13) .
C12 H12 0.9300 .
C6 C7 1.240(12) .
C6 N4 1.496(9) 7_666
C10 C11 1.355(15) .
C10 H10 0.9300 .
C8 C7 1.555(11) .
C2 C3 1.360(14) .
C2 H2 0.9300 .
C4 C3 1.446(12) .
C4 H4 0.9300 .
C11 H11 0.9300 .
C3 H3 0.9300 .
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
O1W Y1 O2 N1 138.7(4) 3_565 .
O1W Y1 O2 N1 67.9(4) 2_665 .
O1W Y1 O2 N1 -10.0(5) . .
O2 Y1 O2 N1 -161.7(4) 2_665 .
O2 Y1 O2 N1 -82.4(5) 3_565 .
O1 Y1 O2 N1 -108.7(4) 3_565 .
O1 Y1 O2 N1 141.4(4) 2_665 .
O1 Y1 O2 N1 -8.0(4) . .
N1 Y1 O2 N1 172.3(4) 2_665 .
N1 Y1 O2 N1 -90.2(3) 3_565 .
O1W Y1 O1 N1 -134.5(4) 3_565 .
O1W Y1 O1 N1 -86.9(4) 2_665 .
O1W Y1 O1 N1 -174.9(4) . .
O2 Y1 O1 N1 38.8(4) 2_665 .
O2 Y1 O1 N1 94.7(4) 3_565 .
O2 Y1 O1 N1 6.8(3) . .
O1 Y1 O1 N1 122.7(3) 3_565 .
O1 Y1 O1 N1 -25.9(5) 2_665 .
N1 Y1 O1 N1 7.2(4) 2_665 .
N1 Y1 O1 N1 110.1(4) 3_565 .
C5 N2 C1 C2 -0.8(9) . .
Y1 O2 N1 O3 -172.6(7) . .
Y1 O2 N1 O1 12.9(6) . .
Y1 O1 N1 O2 -12.6(6) . .
Y1 O1 N1 O3 172.6(6) . .
O1W Y1 N1 O2 -83.9(6) 3_565 .
O1W Y1 N1 O2 -107.9(4) 2_665 .
O1W Y1 N1 O2 171.9(4) . .
O2 Y1 N1 O2 18.1(4) 2_665 .
O2 Y1 N1 O2 91.2(4) 3_565 .
O1 Y1 N1 O2 90.9(4) 3_565 .
O1 Y1 N1 O2 -35.9(4) 2_665 .
O1 Y1 N1 O2 166.9(6) . .
N1 Y1 N1 O2 -7.5(4) 2_665 .
N1 Y1 N1 O2 94.5(3) 3_565 .
O1W Y1 N1 O3 27(5) 3_565 .
O1W Y1 N1 O3 3(5) 2_665 .
O1W Y1 N1 O3 -77(5) . .
O2 Y1 N1 O3 129(5) 2_665 .
O2 Y1 N1 O3 -157(5) 3_565 .
O2 Y1 N1 O3 111(5) . .
O1 Y1 N1 O3 -158(5) 3_565 .
O1 Y1 N1 O3 75(5) 2_665 .
O1 Y1 N1 O3 -82(5) . .
N1 Y1 N1 O3 104(5) 2_665 .
N1 Y1 N1 O3 -154(5) 3_565 .
O1W Y1 N1 O1 109.2(5) 3_565 .
O1W Y1 N1 O1 85.2(4) 2_665 .
O1W Y1 N1 O1 5.0(4) . .
O2 Y1 N1 O1 -148.8(3) 2_665 .
O2 Y1 N1 O1 -75.7(3) 3_565 .
O2 Y1 N1 O1 -166.9(6) . .
O1 Y1 N1 O1 -76.0(3) 3_565 .
O1 Y1 N1 O1 157.2(4) 2_665 .
N1 Y1 N1 O1 -174.4(3) 2_665 .
N1 Y1 N1 O1 -72.4(4) 3_565 .
C1 N2 C5 C4 9.4(11) . .
C1 N2 C5 C6 -175.9(6) . .
C8 N3 C12 C11 -2.7(16) . .
N2 C5 C6 C7 -141.6(9) . .
C4 C5 C6 C7 33.6(12) . .
N2 C5 C6 N4 45.1(8) . 7_666
C4 C5 C6 N4 -139.7(7) . 7_666
C8 C9 C10 C11 4.4(18) . .
C10 C9 C8 N3 -7.7(13) . .
C10 C9 C8 C7 -179.7(10) . .
C12 N3 C8 C9 6.7(11) . .
C12 N3 C8 C7 179.2(8) . .
N4 C6 C7 N4 -3.0(13) 7_666 .
C5 C6 C7 N4 -175.6(7) . .
N4 C6 C7 C8 -175.8(5) 7_666 .
C5 C6 C7 C8 11.5(13) . .
C6 N4 C7 C6 2.8(12) 7_666 .
C6 N4 C7 C8 176.1(5) 7_666 .
C9 C8 C7 C6 -138.9(8) . .
N3 C8 C7 C6 49.1(10) . .
C9 C8 C7 N4 47.1(10) . .
N3 C8 C7 N4 -124.9(7) . .
N2 C1 C2 C3 -4.9(12) . .
N2 C5 C4 C3 -10.9(12) . .
C6 C5 C4 C3 174.3(7) . .
C9 C10 C11 C12 -0.2(18) . .
N3 C12 C11 C10 -0.6(18) . .
C1 C2 C3 C4 2.7(14) . .
C5 C4 C3 C2 4.4(14) . .
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
1 0.000 0.000 0.000 2436.8 657.8
