#------------------------------------------------------------------------------
#$Date: 2017-04-06 05:36:38 +0300 (Thu, 06 Apr 2017) $
#$Revision: 195226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/80/7228005.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_7228005
loop_
_publ_author_name
'Tang, Yu-Huan'
'Wu, Xin'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Sythesis of Zeolite-like Metal-organic Frameworks from a Dual-ligand
 Strategy
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00332C
_journal_year                    2017
_chemical_formula_moiety         'C15 H9 N7 O5 Zn2'
_chemical_formula_sum            'C15 H9 N7 O5 Zn2'
_chemical_formula_weight         498.03
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-31 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   23.9672(2)
_cell_length_b                   23.9672(2)
_cell_length_c                   14.6637(3)
_cell_measurement_reflns_used    10504
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.2250
_cell_measurement_theta_min      3.6520
_cell_volume                     7294.72(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.388
_diffrn_reflns_theta_min         3.688
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0853
_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)+(0.1861P)²+30.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             5060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00332c2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        7294.72(19)
_cod_database_code               7228005
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
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 0.24563(3) 0.40985(3) 0.29252(6) 0.0384(3) Uani 1 1 d . . . . .
Zn2 Zn 0.33870(4) 0.36409(4) 0.20722(6) 0.0416(3) Uani 1 1 d . . . . .
O4 O 0.2593(2) 0.33960(18) 0.2687(4) 0.0567(13) Uani 1 1 d . . . . .
O2 O 0.16584(17) 0.67858(17) 0.2403(4) 0.0494(11) Uani 1 1 d . . . . .
O1 O 0.06136(17) 0.60531(18) 0.2373(4) 0.0543(12) Uani 1 1 d . . . . .
O5 O 0.1270(13) 0.3767(12) 0.0000 0.284(10) Uani 1 2 d DS TU P . .
O6 O 0.1664(13) 0.5357(12) 0.5000 0.297(10) Uani 1 2 d DS TU P . .
N1 N 0.0681(2) 0.3914(2) 0.2309(4) 0.0449(12) Uani 1 1 d . . . . .
N2 N 0.1708(2) 0.4169(2) 0.2532(4) 0.0450(12) Uani 1 1 d . . . . .
N6 N 0.3159(3) 0.3579(3) 0.0740(5) 0.0650(16) Uani 1 1 d . . . . .
N3 N 0.2614(4) 0.4303(3) 0.4255(5) 0.0715(18) Uani 1 1 d . . . . .
N4 N 0.2882(6) 0.4928(4) 0.4549(7) 0.111(3) Uani 1 1 d . . . . .
N5 N 0.2572(4) 0.3130(4) 0.0427(6) 0.107(3) Uani 1 1 d . . . . .
N8 N 0.0740(11) 0.4357(11) 0.5000 0.242(9) Uani 1 2 d DS TU P . .
N7 N 0.1942(12) 0.4867(12) 0.0000 0.266(9) Uani 1 2 d DS TU P . .
C2 C 0.0876(2) 0.5050(3) 0.2330(5) 0.0432(13) Uani 1 1 d . . . . .
H2 H 0.0450 0.4944 0.2241 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1690(2) 0.4732(2) 0.2508(5) 0.0451(14) Uani 1 1 d . . . . .
C8 C 0.1205(3) 0.6216(3) 0.2396(5) 0.0441(14) Uani 1 1 d . . . . .
C7 C 0.1095(2) 0.3703(2) 0.2400(5) 0.0458(14) Uani 1 1 d . . . . .
C1 C 0.1049(2) 0.4577(2) 0.2375(5) 0.0397(12) Uani 1 1 d . . . . .
C4 C 0.2007(2) 0.5842(3) 0.2547(7) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.2326 0.6273 0.2593 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2180(3) 0.5374(3) 0.2604(7) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.2605 0.5481 0.2703 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1365(2) 0.5690(2) 0.2423(5) 0.0441(14) Uani 1 1 d . . . . .
C12 C 0.3492(5) 0.3822(5) 0.0000 0.055(2) Uani 1 2 d S T P . .
C10 C 0.2498(5) 0.3993(6) 0.5000 0.062(3) Uani 1 2 d S T P . .
C13 C 0.4198(5) 0.4365(7) 0.0000 0.111(6) Uani 1 2 d S T P . .
H13A H 0.4349 0.4470 -0.0617 0.166 Uiso 0.5 1 calc R U P . .
H13B H 0.4232 0.4738 0.0295 0.166 Uiso 0.5 1 calc R U P . .
H13C H 0.4456 0.4226 0.0322 0.166 Uiso 0.5 1 calc R U P . .
C11 C 0.2226(8) 0.3244(6) 0.5000 0.099(5) Uani 1 2 d S T P . .
H11A H 0.2168 0.3091 0.5617 0.149 Uiso 0.5 1 calc R U P . .
H11B H 0.1820 0.3032 0.4687 0.149 Uiso 0.5 1 calc R U P . .
H11C H 0.2526 0.3151 0.4696 0.149 Uiso 0.5 1 calc R U P . .
C19 C 0.1069(13) 0.5016(11) 0.5000 0.248(9) Uani 1 2 d DS TU P . .
C16 C 0.1330(12) 0.4315(13) 0.0000 0.268(9) Uani 1 2 d DS TU P . .
C17 C 0.1961(18) 0.5469(13) 0.0000 0.264(11) Uani 1 2 d DS TU P . .
C18 C 0.2492(12) 0.4843(16) 0.0000 0.252(10) Uani 1 2 d DS TU P . .
C20 C 0.0052(11) 0.4035(15) 0.5000 0.246(10) Uani 1 2 d DS TU P . .
C21 C 0.1037(14) 0.3993(14) 0.5000 0.241(10) Uani 1 2 d DS TU P . .
O3 O 0.0357(9) 0.2677(8) 0.1832(14) 0.225(7) Uani 0.561(13) 1 d . U P A 1
C9 C 0.0901(3) 0.3004(3) 0.2372(7) 0.0620(19) Uani 0.561(13) 1 d . U P A 1
C15 C 0.0907(12) 0.2746(8) 0.3195(12) 0.101(5) Uani 0.561(13) 1 d . U P A 1
H15A H 0.1309 0.3019 0.3496 0.151 Uiso 0.561(13) 1 calc R U P A 1
H15B H 0.0559 0.2709 0.3563 0.151 Uiso 0.561(13) 1 calc R U P A 1
H15C H 0.0858 0.2327 0.3106 0.151 Uiso 0.561(13) 1 calc R U P A 1
O3A O 0.0357(9) 0.2677(8) 0.1832(14) 0.225(7) Uani 0.439(13) 1 d . . P A 2
C9A C 0.0901(3) 0.3004(3) 0.2372(7) 0.0620(19) Uani 0.439(13) 1 d . . P A 2
C15A C 0.1182(16) 0.2853(10) 0.1670(16) 0.101(5) Uani 0.439(13) 1 d . . P A 2
H15D H 0.1630 0.3020 0.1802 0.151 Uiso 0.439(13) 1 calc R U P A 2
H15E H 0.0972 0.2393 0.1605 0.151 Uiso 0.439(13) 1 calc R U P A 2
H15F H 0.1140 0.3039 0.1114 0.151 Uiso 0.439(13) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O4 Zn1 N2 126.1(2) . .
O4 Zn1 O2 105.88(17) . 2_665
N2 Zn1 O2 104.66(18) . 2_665
O4 Zn1 N3 107.5(3) . .
N2 Zn1 N3 109.4(3) . .
O2 Zn1 N3 100.0(3) 2_665 .
O4 Zn2 N1 123.3(2) . 5
O4 Zn2 O1 104.72(18) . 2_665
N1 Zn2 O1 105.47(18) 5 2_665
O4 Zn2 N6 104.1(3) . .
N1 Zn2 N6 110.5(3) 5 .
O1 Zn2 N6 107.9(2) 2_665 .
Zn1 O4 Zn2 113.6(2) . .
C8 O2 Zn1 126.7(4) . 3_565
C8 O1 Zn2 126.7(4) . 3_565
C7 N1 C1 105.1(4) . .
C7 N1 Zn2 126.8(4) . 6
C1 N1 Zn2 128.1(3) . 6
C7 N2 C6 104.8(4) . .
C7 N2 Zn1 129.4(4) . .
C6 N2 Zn1 124.7(4) . .
C12 N6 N5 103.5(8) . .
C12 N6 Zn2 134.0(6) . .
N5 N6 Zn2 121.5(6) . .
C10 N3 N4 102.4(8) . .
C10 N3 Zn1 137.3(7) . .
N4 N3 Zn1 120.1(6) . .
N4 N4 N3 108.3(5) 10_556 .
N5 N5 N6 109.8(5) 10 .
C19 N8 C21 123.5(12) . .
C19 N8 C20 117.8(13) . .
C21 N8 C20 118.7(12) . .
C18 N7 C16 122.9(13) . .
C18 N7 C17 120.6(13) . .
C16 N7 C17 116.5(13) . .
C1 C2 C3 117.6(5) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
N2 C6 C1 108.2(4) . .
N2 C6 C5 131.2(5) . .
C1 C6 C5 120.6(5) . .
O2 C8 O1 124.2(5) . .
O2 C8 C3 118.3(5) . .
O1 C8 C3 117.4(5) . .
N1 C7 N2 114.4(5) . .
N1 C7 C9A 123.3(5) . .
N2 C7 C9A 122.3(5) . .
N1 C7 C9 123.3(5) . .
N2 C7 C9 122.3(5) . .
C2 C1 N1 130.8(5) . .
C2 C1 C6 121.7(5) . .
N1 C1 C6 107.5(4) . .
C5 C4 C3 122.1(5) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 117.5(5) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
C2 C3 C4 120.4(5) . .
C2 C3 C8 119.9(5) . .
C4 C3 C8 119.7(5) . .
N6 C12 N6 113.3(10) . 10
N6 C12 C13 123.3(5) . .
N6 C12 C13 123.3(5) 10 .
N3 C10 N3 118.4(12) . 10_556
N3 C10 C11 120.8(6) . .
N3 C10 C11 120.8(6) 10_556 .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O6 C19 N8 124.7(17) . .
O5 C16 N7 120.7(15) . .
C15 C9 O3 118.1(14) . .
C15 C9 C7 114.6(9) . .
O3 C9 C7 109.1(9) . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C9A O3A C15A 48.5(10) . .
O3A C9A C15A 82.5(15) . .
O3A C9A C7 109.1(9) . .
C15A C9A C7 113.3(10) . .
C9A C15A O3A 49.0(12) . .
C9A C15A H15D 109.5 . .
O3A C15A H15D 158.5 . .
C9A C15A H15E 109.5 . .
O3A C15A H15E 82.1 . .
H15D C15A H15E 109.5 . .
C9A C15A H15F 109.5 . .
O3A C15A H15F 82.1 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.902(4) .
Zn1 N2 1.970(4) .
Zn1 O2 1.990(4) 2_665
Zn1 N3 2.001(8) .
Zn2 O4 1.913(4) .
Zn2 N1 1.975(4) 5
Zn2 O1 1.974(4) 2_665
Zn2 N6 2.013(7) .
O2 C8 1.250(7) .
O2 Zn1 1.990(4) 3_565
O1 C8 1.269(7) .
O1 Zn2 1.974(4) 3_565
O5 C16 1.247(10) .
O6 C19 1.240(10) .
N1 C7 1.329(7) .
N1 C1 1.381(6) .
N1 Zn2 1.975(4) 6
N2 C7 1.342(7) .
N2 C6 1.371(7) .
N6 C12 1.300(9) .
N6 N5 1.355(10) .
N3 C10 1.271(10) .
N3 N4 1.370(10) .
N4 N4 1.323(19) 10_556
N5 N5 1.253(18) 10
N8 C19 1.367(15) .
N8 C21 1.375(16) .
N8 C20 1.429(15) .
N7 C18 1.349(16) .
N7 C16 1.400(16) .
N7 C17 1.422(15) .
C2 C1 1.391(7) .
C2 C3 1.395(7) .
C2 H2 0.9300 .
C6 C1 1.402(7) .
C6 C5 1.401(7) .
C8 C3 1.488(7) .
C7 C9A 1.498(8) .
C7 C9 1.498(8) .
C4 C5 1.379(8) .
C4 C3 1.406(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C12 N6 1.300(9) 10
C12 C13 1.534(15) .
C10 N3 1.271(10) 10_556
C10 C11 1.574(18) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
O3 C9 1.386(19) .
C9 C15 1.360(19) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O3A C9A 1.386(19) .
O3A C15A 1.82(3) .
C9A C15A 1.38(2) .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
