#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:57:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236099.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_7236099
loop_
_publ_author_name
'Wan, Xiu-Yan'
'Jiang, Fei-Long'
'Liu, Cai-Ping'
'Zhou, Kang'
'Chen, Lian'
'Gai, Yan-Li'
'Yang, Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 Rapid and discriminative detection of nitro aromatic compounds with high
 sensitivity using two zinc MOFs synthesized through a
 temperature-modulated method
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22369
_journal_paper_doi               10.1039/C5TA04552E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C29 H24 N2 O13 Zn2'
_chemical_formula_weight         739.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.782(4)
_cell_angle_beta                 91.187(3)
_cell_angle_gamma                110.479(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5170(4)
_cell_length_b                   10.3341(4)
_cell_length_c                   18.2392(7)
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.3240
_cell_measurement_theta_min      4.7130
_cell_volume                     1443.35(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10527
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.390
_diffrn_reflns_theta_min         4.721
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+3.7058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5084
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04552e2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1443.34(11)
_cod_database_code               7236099
_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           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.67065(4) -0.18998(3) 0.21816(2) 0.00969(10) Uani 1 1 d . .
Zn2 Zn 0.96237(4) 0.13835(4) 0.30935(2) 0.01045(10) Uani 1 1 d . .
O4 O 0.5246(2) 0.60787(19) 0.17217(11) 0.0159(4) Uani 1 1 d . .
O7 O 1.0959(2) 0.3477(2) 0.35855(11) 0.0142(4) Uani 1 1 d . .
O9 O 1.8591(2) 0.4292(2) 0.42017(13) 0.0196(4) Uani 1 1 d . .
H9A H 1.9487 0.4195 0.4064 0.029 Uiso 1 1 calc R U
O12 O 1.6450(3) 0.8601(2) 0.32596(11) 0.0161(4) Uani 1 1 d . .
O2 O 0.7435(2) 0.1427(2) 0.26767(12) 0.0200(4) Uani 1 1 d . .
O3 O 0.7406(2) 0.6059(2) 0.24138(11) 0.0149(4) Uani 1 1 d . .
O6 O -0.1343(3) -0.1458(2) 0.16052(11) 0.0172(4) Uani 1 1 d . .
O8 O 1.2394(2) 0.20713(19) 0.35696(11) 0.0134(4) Uani 1 1 d . .
O1 O 0.5666(3) -0.0628(2) 0.18729(12) 0.0196(4) Uani 1 1 d . .
O11 O 1.8653(2) 1.0543(2) 0.39052(11) 0.0149(4) Uani 1 1 d . .
O5 O 0.0314(3) 0.0856(2) 0.20708(11) 0.0211(5) Uani 1 1 d . .
O10 O 1.9905(2) 0.6533(2) 0.41258(13) 0.0209(4) Uani 1 1 d . .
C8 C 0.6030(3) 0.5418(3) 0.20051(15) 0.0116(5) Uani 1 1 d . .
C6 C 0.5207(3) 0.3808(3) 0.18078(15) 0.0104(5) Uani 1 1 d . .
C13 C 1.2360(3) 0.3300(3) 0.37129(14) 0.0109(5) Uani 1 1 d . .
C19 C 1.5280(3) 0.7202(3) 0.44790(14) 0.0102(5) Uani 1 1 d . .
C24 C 1.7181(3) 0.9632(3) 0.38374(15) 0.0111(5) Uani 1 1 d . .
C2 C 0.5284(3) 0.1540(3) 0.18954(15) 0.0108(5) Uani 1 1 d . .
C7 C 0.5995(3) 0.3035(3) 0.20978(14) 0.0109(5) Uani 1 1 d . .
H7 H 0.7019 0.3530 0.2434 0.013 Uiso 1 1 calc R U
C17 C 1.8627(3) 0.5573(3) 0.41848(15) 0.0126(5) Uani 1 1 d . .
C20 C 1.5134(3) 0.8635(3) 0.47338(14) 0.0102(5) Uani 1 1 d . .
C3 C 0.3768(3) 0.0816(3) 0.14129(14) 0.0104(5) Uani 1 1 d . .
H3 H 0.3280 -0.0205 0.1279 0.013 Uiso 1 1 calc R U
C9 C 0.1401(3) 0.0793(3) 0.05699(14) 0.0082(5) Uani 1 1 d . .
C12 C 0.1455(3) 0.0934(3) -0.01707(14) 0.0093(5) Uani 1 1 d . .
H12 H 0.2453 0.1580 -0.0291 0.011 Uiso 1 1 calc R U
C21 C 1.3824(3) 0.5970(3) 0.42513(14) 0.0107(5) Uani 1 1 d . .
H21 H 1.2749 0.6056 0.4264 0.013 Uiso 1 1 calc R U
C1 C 0.6197(3) 0.0715(3) 0.21734(15) 0.0114(5) Uani 1 1 d . .
C15 C 1.5484(3) 0.4469(3) 0.40019(14) 0.0102(5) Uani 1 1 d . .
H15 H 1.5554 0.3542 0.3850 0.012 Uiso 1 1 calc R U
C11 C -0.0378(3) -0.0267(3) 0.15374(14) 0.0106(5) Uani 1 1 d . .
N1 N 0.9001(3) 0.2782(3) 0.72605(17) 0.0274(6) Uani 1 1 d . .
H1A H 0.9786 0.3180 0.6911 0.033 Uiso 1 1 calc R U
H1B H 0.9679 0.2974 0.7751 0.033 Uiso 1 1 calc R U
C5 C 0.3693(3) 0.3078(3) 0.13237(14) 0.0101(5) Uani 1 1 d . .
H5 H 0.3156 0.3606 0.1127 0.012 Uiso 1 1 calc R U
C23 C 1.6141(3) 0.9810(3) 0.44853(14) 0.0102(5) Uani 1 1 d . .
C18 C 1.6850(3) 0.7059(3) 0.44576(14) 0.0106(5) Uani 1 1 d . .
H18 H 1.7856 0.7891 0.4603 0.013 Uiso 1 1 calc R U
C14 C 1.3921(3) 0.4610(3) 0.40043(14) 0.0099(5) Uani 1 1 d . .
C10 C -0.0088(3) -0.0156(3) 0.07395(14) 0.0087(5) Uani 1 1 d . .
C4 C 0.2961(3) 0.1580(3) 0.11255(14) 0.0091(5) Uani 1 1 d . .
C16 C 1.6947(3) 0.5699(3) 0.42237(14) 0.0106(5) Uani 1 1 d . .
O13 O 1.0115(4) 0.5953(4) 0.11810(17) 0.0551(9) Uani 1 1 d . .
C22 C 1.3991(3) 0.8847(3) 0.52445(14) 0.0107(5) Uani 1 1 d . .
H22 H 1.3290 0.8062 0.5411 0.013 Uiso 1 1 calc R U
N2 N 0.7989(4) 0.4043(3) 0.03792(19) 0.0370(7) Uani 1 1 d . .
C29 C 0.8563(7) 0.2987(5) 0.0524(3) 0.0552(12) Uani 1 1 d . .
H29A H 0.8997 0.2561 0.0068 0.083 Uiso 1 1 calc R U
H29B H 0.7624 0.2234 0.0649 0.083 Uiso 1 1 calc R U
H29C H 0.9465 0.3437 0.0953 0.083 Uiso 1 1 calc R U
C25 C 0.8198(7) 0.1240(5) 0.6935(3) 0.0578(13) Uani 1 1 d . .
H25A H 0.7465 0.1036 0.6465 0.087 Uiso 1 1 calc R U
H25B H 0.7520 0.0818 0.7302 0.087 Uiso 1 1 calc R U
H25C H 0.9064 0.0821 0.6816 0.087 Uiso 1 1 calc R U
C28 C 0.8814(5) 0.5439(4) 0.0731(2) 0.0370(8) Uani 1 1 d . .
H28 H 0.8354 0.6095 0.0622 0.044 Uiso 1 1 calc R U
C26 C 0.7827(8) 0.3537(7) 0.7397(3) 0.0720(18) Uani 1 1 d . .
H26A H 0.6977 0.3183 0.6950 0.108 Uiso 1 1 calc R U
H26B H 0.8447 0.4571 0.7488 0.108 Uiso 1 1 calc R U
H26C H 0.7267 0.3363 0.7846 0.108 Uiso 1 1 calc R U
C27 C 0.6575(6) 0.3563(6) -0.0185(3) 0.0559(12) Uani 1 1 d . .
H27A H 0.6901 0.3234 -0.0691 0.084 Uiso 1 1 calc R U
H27B H 0.6191 0.4357 -0.0173 0.084 Uiso 1 1 calc R U
H27C H 0.5659 0.2767 -0.0080 0.084 Uiso 1 1 calc R U
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
O12 Zn1 O4 108.15(8) 1_445 1_545
O12 Zn1 O6 133.51(9) 1_445 1_655
O4 Zn1 O6 107.90(8) 1_545 1_655
O12 Zn1 O1 97.77(9) 1_445 .
O4 Zn1 O1 109.25(8) 1_545 .
O6 Zn1 O1 97.08(9) 1_655 .
O12 Zn1 C8 96.87(8) 1_445 1_545
O4 Zn1 C8 29.62(8) 1_545 1_545
O6 Zn1 C8 100.18(8) 1_655 1_545
O1 Zn1 C8 138.81(8) . 1_545
O11 Zn2 O5 141.39(9) 1_445 1_655
O11 Zn2 O7 107.13(8) 1_445 .
O5 Zn2 O7 108.07(8) 1_655 .
O11 Zn2 O2 94.60(8) 1_445 .
O5 Zn2 O2 93.09(9) 1_655 .
O7 Zn2 O2 102.13(8) . .
O11 Zn2 O8 96.32(7) 1_445 .
O5 Zn2 O8 87.17(8) 1_655 .
O7 Zn2 O8 61.05(7) . .
O2 Zn2 O8 162.12(8) . .
O11 Zn2 C13 104.84(8) 1_445 .
O5 Zn2 C13 97.10(8) 1_655 .
O7 Zn2 C13 31.30(8) . .
O2 Zn2 C13 132.91(8) . .
O8 Zn2 C13 29.81(8) . .
C8 O4 Zn1 101.54(16) . 1_565
C13 O7 Zn2 95.00(15) . .
C24 O12 Zn1 136.50(18) . 1_665
C1 O2 Zn2 141.69(19) . .
C11 O6 Zn1 129.69(17) . 1_455
C13 O8 Zn2 83.53(15) . .
C1 O1 Zn1 122.82(17) . .
C24 O11 Zn2 124.16(17) . 1_665
C11 O5 Zn2 128.41(18) . 1_455
O3 C8 O4 122.6(2) . .
O3 C8 C6 120.7(2) . .
O4 C8 C6 116.7(2) . .
O3 C8 Zn1 73.82(15) . 1_565
O4 C8 Zn1 48.84(12) . 1_565
C6 C8 Zn1 165.33(19) . 1_565
C5 C6 C7 119.8(2) . .
C5 C6 C8 120.9(2) . .
C7 C6 C8 119.4(2) . .
O8 C13 O7 120.2(2) . .
O8 C13 C14 121.7(2) . .
O7 C13 C14 118.0(2) . .
O8 C13 Zn2 66.67(14) . .
O7 C13 Zn2 53.70(12) . .
C14 C13 Zn2 169.59(19) . .
C21 C19 C18 118.9(2) . .
C21 C19 C20 119.5(2) . .
C18 C19 C20 121.5(2) . .
O12 C24 O11 126.0(2) . .
O12 C24 C23 115.6(2) . .
O11 C24 C23 118.3(2) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 119.5(2) . .
C3 C2 C1 120.4(2) . .
C2 C7 C6 120.0(2) . .
O10 C17 O9 123.2(2) . .
O10 C17 C16 123.9(2) . .
O9 C17 C16 112.9(2) . .
C22 C20 C23 118.3(2) . .
C22 C20 C19 119.7(2) . .
C23 C20 C19 122.0(2) . .
C2 C3 C4 120.4(2) . .
C12 C9 C10 118.2(2) . .
C12 C9 C4 118.5(2) . .
C10 C9 C4 123.2(2) . .
C9 C12 C10 122.1(2) . 2
C19 C21 C14 120.8(2) . .
O2 C1 O1 125.8(2) . .
O2 C1 C2 116.9(2) . .
O1 C1 C2 117.3(2) . .
C14 C15 C16 119.4(2) . .
O5 C11 O6 125.9(2) . .
O5 C11 C10 116.7(2) . .
O6 C11 C10 117.4(2) . .
C25 N1 C26 114.2(4) . .
C6 C5 C4 120.6(2) . .
C22 C23 C20 120.4(2) 2_876 .
C22 C23 C24 116.8(2) 2_876 .
C20 C23 C24 122.1(2) . .
C16 C18 C19 120.2(2) . .
C15 C14 C21 120.1(2) . .
C15 C14 C13 119.3(2) . .
C21 C14 C13 120.6(2) . .
C12 C10 C9 119.8(2) 2 .
C12 C10 C11 116.8(2) 2 .
C9 C10 C11 123.1(2) . .
C5 C4 C3 119.2(2) . .
C5 C4 C9 120.6(2) . .
C3 C4 C9 120.0(2) . .
C18 C16 C15 120.5(2) . .
C18 C16 C17 119.3(2) . .
C15 C16 C17 120.1(2) . .
C23 C22 C20 121.2(2) 2_876 .
C28 N2 C29 120.7(4) . .
C28 N2 C27 121.8(4) . .
C29 N2 C27 117.4(4) . .
O13 C28 N2 126.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.9390(19) 1_445
Zn1 O4 1.9646(19) 1_545
Zn1 O6 1.9648(19) 1_655
Zn1 O1 2.000(2) .
Zn1 C8 2.557(3) 1_545
Zn2 O11 1.9581(19) 1_445
Zn2 O5 1.968(2) 1_655
Zn2 O7 2.0062(18) .
Zn2 O2 2.0180(19) .
Zn2 O8 2.2917(18) .
Zn2 C13 2.480(3) .
O4 C8 1.290(3) .
O4 Zn1 1.9646(18) 1_565
O7 C13 1.293(3) .
O9 C17 1.321(3) .
O12 C24 1.253(3) .
O12 Zn1 1.9389(19) 1_665
O2 C1 1.252(3) .
O3 C8 1.239(3) .
O6 C11 1.257(3) .
O6 Zn1 1.9648(19) 1_455
O8 C13 1.241(3) .
O1 C1 1.263(3) .
O11 C24 1.258(3) .
O11 Zn2 1.9581(19) 1_665
O5 C11 1.250(3) .
O5 Zn2 1.968(2) 1_455
O10 C17 1.218(3) .
C8 C6 1.503(3) .
C8 Zn1 2.557(3) 1_565
C6 C5 1.394(4) .
C6 C7 1.394(4) .
C13 C14 1.492(3) .
C19 C21 1.392(4) .
C19 C18 1.396(4) .
C19 C20 1.485(3) .
C24 C23 1.504(3) .
C2 C7 1.391(4) .
C2 C3 1.394(4) .
C2 C1 1.502(4) .
C17 C16 1.483(3) .
C20 C22 1.395(4) .
C20 C23 1.408(4) .
C3 C4 1.396(4) .
C9 C12 1.395(4) .
C9 C10 1.402(3) .
C9 C4 1.490(3) .
C12 C10 1.396(3) 2
C21 C14 1.394(4) .
C15 C14 1.389(4) .
C15 C16 1.393(4) .
C11 C10 1.507(3) .
N1 C25 1.449(5) .
N1 C26 1.458(5) .
C5 C4 1.395(4) .
C23 C22 1.394(4) 2_876
C18 C16 1.393(4) .
C10 C12 1.396(3) 2
O13 C28 1.230(5) .
C22 C23 1.394(4) 2_876
N2 C28 1.336(5) .
N2 C29 1.419(5) .
N2 C27 1.423(5) .
