#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117116.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_7117116
loop_
_publ_author_name
'Zhi-Qiang Shi'
'Zi-Jian Guo'
'He-Gen Zheng'
_publ_section_title
;
 Two luminescent Zn(II) metal-organic frameworks for exceptionally
 selective detection of picric acid explosives
;
_journal_name_full               Chem.Commun.
_journal_page_first              8300
_journal_paper_doi               10.1039/C5cc00987A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C26 H15 N O4 S Zn'
_chemical_formula_sum            'C26 H15 N O4 S Zn'
_chemical_formula_weight         502.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.463(6)
_cell_angle_beta                 102.922(6)
_cell_angle_gamma                107.508(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9902(17)
_cell_length_b                   11.043(2)
_cell_length_c                   13.430(4)
_cell_measurement_reflns_used    1283
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.77
_cell_volume                     1028.0(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5395
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.8251
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0446
_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)+(0.0700P)²+0.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2758
_reflns_number_total             3559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00987a2.cif
_cod_data_source_block           123
_cod_database_code               7117116
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C42 C 1.3431(5) 0.4941(4) 0.4223(3) 0.0275(9) Uani 1 1 d . . .
C39 C 1.1796(5) 0.4877(4) 0.3395(3) 0.0278(9) Uani 1 1 d . . .
C38 C 1.0003(6) 0.4089(5) 0.3271(4) 0.0372(11) Uani 1 1 d . . .
H38 H 0.9796 0.3580 0.3714 0.045 Uiso 1 1 calc R . .
C40 C 1.2002(6) 0.5582(5) 0.2689(3) 0.0334(10) Uani 1 1 d . . .
H40 H 1.3186 0.6117 0.2736 0.040 Uiso 1 1 calc R . .
C37 C 0.8503(6) 0.4054(5) 0.2484(4) 0.0369(11) Uani 1 1 d . . .
H37 H 0.7302 0.3533 0.2422 0.044 Uiso 1 1 calc R . .
C41 C 1.0461(6) 0.5498(4) 0.1914(3) 0.0310(10) Uani 1 1 d . . .
H41 H 1.0636 0.5982 0.1450 0.037 Uiso 1 1 calc R . .
N1 N 0.8739(4) 0.4750(4) 0.1812(3) 0.0282(8) Uani 1 1 d . . .
Zn1 Zn 0.64758(6) 0.47621(5) 0.07247(4) 0.02589(17) Uani 1 1 d . . .
S1 S 0.20425(18) 0.13803(12) 0.40113(9) 0.0428(3) Uani 1 1 d . . .
O1 O 0.2162(4) 0.3899(3) -0.0081(2) 0.0382(8) Uani 1 1 d . . .
O2 O 0.4343(4) 0.3552(3) 0.1044(3) 0.0401(8) Uani 1 1 d . . .
C1 C 0.2665(6) 0.3356(4) 0.0581(3) 0.0277(9) Uani 1 1 d . . .
C2 C 0.1205(6) 0.2394(4) 0.0824(3) 0.0288(9) Uani 1 1 d . . .
C3 C 0.1675(6) 0.1846(4) 0.1615(4) 0.0330(10) Uani 1 1 d . . .
H3 H 0.2919 0.2115 0.2019 0.040 Uiso 1 1 calc R . .
C4 C 0.0298(6) 0.0892(5) 0.1812(4) 0.0354(10) Uani 1 1 d . . .
C5 C -0.1532(7) 0.0485(6) 0.1199(4) 0.0528(14) Uani 1 1 d . . .
H5 H -0.2449 -0.0174 0.1305 0.063 Uiso 1 1 calc R . .
C6 C -0.2027(7) 0.1043(6) 0.0428(5) 0.0605(17) Uani 1 1 d . . .
H6 H -0.3274 0.0773 0.0031 0.073 Uiso 1 1 calc R . .
C7 C -0.0665(7) 0.2009(5) 0.0242(4) 0.0462(13) Uani 1 1 d . . .
H7 H -0.1004 0.2394 -0.0268 0.055 Uiso 1 1 calc R . .
C8 C 0.0774(6) 0.0328(5) 0.2670(4) 0.0372(11) Uani 1 1 d . . .
C9 C 0.0300(7) -0.0995(5) 0.2569(4) 0.0419(12) Uani 1 1 d . . .
H9 H -0.0392 -0.1717 0.1909 0.050 Uiso 1 1 calc R . .
C10 C 0.0968(7) -0.1166(5) 0.3570(4) 0.0420(12) Uani 1 1 d . . .
H10 H 0.0750 -0.2015 0.3632 0.050 Uiso 1 1 calc R . .
C11 C 0.1961(6) 0.0026(5) 0.4434(4) 0.0371(11) Uani 1 1 d . . .
C12 C 0.2938(6) 0.0236(5) 0.5567(4) 0.0348(10) Uani 1 1 d . . .
C13 C 0.3359(6) 0.1423(5) 0.6425(3) 0.0342(10) Uani 1 1 d . . .
H13 H 0.2952 0.2085 0.6285 0.041 Uiso 1 1 calc R . .
C14 C 0.4376(6) 0.1653(4) 0.7491(3) 0.0309(10) Uani 1 1 d . . .
C15 C 0.4973(6) 0.0669(5) 0.7704(4) 0.0423(12) Uani 1 1 d . . .
H15 H 0.5684 0.0820 0.8408 0.051 Uiso 1 1 calc R . .
C16 C 0.4505(8) -0.0546(5) 0.6858(4) 0.0487(13) Uani 1 1 d . . .
H16 H 0.4864 -0.1223 0.7007 0.058 Uiso 1 1 calc R . .
C17 C 0.3521(7) -0.0762(5) 0.5807(4) 0.0459(12) Uani 1 1 d . . .
H17 H 0.3239 -0.1577 0.5248 0.055 Uiso 1 1 calc R . .
C43 C 1.6607(6) 0.5070(5) 0.4750(3) 0.0344(10) Uani 1 1 d . . .
C44 C 1.5083(6) 0.5011(4) 0.3977(3) 0.0314(10) Uani 1 1 d . . .
H44 H 1.5144 0.5018 0.3295 0.038 Uiso 1 1 calc R . .
C18 C 0.4715(6) 0.2920(5) 0.8418(3) 0.0340(10) Uani 1 1 d . . .
O3 O 0.3789(4) 0.3624(3) 0.8225(2) 0.0397(8) Uani 1 1 d . . .
O4 O 0.5881(5) 0.3179(3) 0.9328(2) 0.0461(9) 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'
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'
S S 0.1246 0.1234 '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
C43 C42 C44 118.2(3) 2_866 .
C43 C42 C39 121.7(4) 2_866 .
C44 C42 C39 120.1(4) . .
C38 C39 C40 116.7(4) . .
C38 C39 C42 121.8(4) . .
C40 C39 C42 121.5(4) . .
C39 C38 C37 120.2(4) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C41 C40 C39 120.6(4) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
N1 C37 C38 121.9(4) . .
N1 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
N1 C41 C40 122.2(4) . .
N1 C41 H41 118.9 . .
C40 C41 H41 118.9 . .
C41 N1 C37 118.4(3) . .
C41 N1 Zn1 121.0(3) . .
C37 N1 Zn1 120.5(3) . .
O2 Zn1 O4 88.39(14) . 1_554
O2 Zn1 O3 86.31(13) . 2_666
O4 Zn1 O3 158.78(12) 1_554 2_666
O2 Zn1 N1 101.19(13) . .
O4 Zn1 N1 104.31(13) 1_554 .
O3 Zn1 N1 96.88(13) 2_666 .
O2 Zn1 O1 159.06(12) . 2_665
O4 Zn1 O1 89.95(14) 1_554 2_665
O3 Zn1 O1 87.74(13) 2_666 2_665
N1 Zn1 O1 99.45(13) . 2_665
O2 Zn1 Zn1 84.94(9) . 2_665
O4 Zn1 Zn1 81.98(9) 1_554 2_665
O3 Zn1 Zn1 77.10(9) 2_666 2_665
N1 Zn1 Zn1 171.22(10) . 2_665
O1 Zn1 Zn1 74.16(8) 2_665 2_665
C11 S1 C8 92.7(2) . .
C1 O1 Zn1 134.8(3) . 2_665
C1 O2 Zn1 121.6(3) . .
O1 C1 O2 124.5(4) . .
O1 C1 C2 118.2(4) . .
O2 C1 C2 117.3(4) . .
C3 C2 C7 119.1(4) . .
C3 C2 C1 120.9(4) . .
C7 C2 C1 120.0(4) . .
C2 C3 C4 120.9(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.1(4) . .
C5 C4 C8 119.4(4) . .
C3 C4 C8 121.5(4) . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 120.4(5) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C2 C7 C6 119.8(4) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C9 C8 C4 128.2(4) . .
C9 C8 S1 110.6(3) . .
C4 C8 S1 121.2(3) . .
C8 C9 C10 113.1(4) . .
C8 C9 H9 123.5 . .
C10 C9 H9 123.5 . .
C11 C10 C9 113.8(4) . .
C11 C10 H10 123.1 . .
C9 C10 H10 123.1 . .
C10 C11 C12 128.6(4) . .
C10 C11 S1 109.9(3) . .
C12 C11 S1 121.4(3) . .
C13 C12 C17 117.9(4) . .
C13 C12 C11 121.8(4) . .
C17 C12 C11 120.3(4) . .
C12 C13 C14 121.7(4) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 119.3(4) . .
C15 C14 C18 120.1(4) . .
C13 C14 C18 120.4(4) . .
C14 C15 C16 119.5(4) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 121.0(5) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C12 120.5(5) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
C44 C43 C42 121.7(4) . 2_866
C43 C44 C42 120.1(4) . .
C43 C44 H44 119.9 . .
C42 C44 H44 119.9 . .
O4 C18 O3 125.2(4) . .
O4 C18 C14 117.4(4) . .
O3 C18 C14 117.4(4) . .
C18 O3 Zn1 130.3(3) . 2_666
C18 O4 Zn1 124.9(3) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C42 C43 1.389(6) 2_866
C42 C44 1.416(6) .
C42 C39 1.484(5) .
C39 C38 1.380(6) .
C39 C40 1.385(6) .
C38 C37 1.393(6) .
C38 H38 0.9300 .
C40 C41 1.383(5) .
C40 H40 0.9300 .
C37 N1 1.342(6) .
C37 H37 0.9300 .
C41 N1 1.329(5) .
C41 H41 0.9300 .
N1 Zn1 2.061(3) .
Zn1 O2 2.034(3) .
Zn1 O4 2.038(3) 1_554
Zn1 O3 2.057(3) 2_666
Zn1 O1 2.063(3) 2_665
Zn1 Zn1 2.9775(10) 2_665
S1 C11 1.725(5) .
S1 C8 1.726(5) .
O1 C1 1.257(5) .
O1 Zn1 2.063(3) 2_665
O2 C1 1.269(5) .
C1 C2 1.485(6) .
C2 C3 1.392(6) .
C2 C7 1.393(6) .
C3 C4 1.404(6) .
C3 H3 0.9300 .
C4 C5 1.373(6) .
C4 C8 1.480(6) .
C5 C6 1.383(7) .
C5 H5 0.9300 .
C6 C7 1.397(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.355(7) .
C9 C10 1.416(6) .
C9 H9 0.9300 .
C10 C11 1.362(6) .
C10 H10 0.9300 .
C11 C12 1.466(6) .
C12 C13 1.384(6) .
C12 C17 1.402(7) .
C13 C14 1.392(6) .
C13 H13 0.9300 .
C14 C15 1.380(6) .
C14 C18 1.507(6) .
C15 C16 1.388(7) .
C15 H15 0.9300 .
C16 C17 1.371(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C43 C44 1.384(5) .
C43 C42 1.389(6) 2_866
C44 H44 0.9300 .
C18 O4 1.260(5) .
C18 O3 1.260(5) .
O3 Zn1 2.057(3) 2_666
O4 Zn1 2.038(3) 1_556
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C43 C42 C39 C38 -37.4(6) 2_866 . . .
C44 C42 C39 C38 142.4(5) . . . .
C43 C42 C39 C40 144.2(5) 2_866 . . .
C44 C42 C39 C40 -36.0(6) . . . .
C40 C39 C38 C37 -1.5(7) . . . .
C42 C39 C38 C37 -180.0(4) . . . .
C38 C39 C40 C41 0.8(7) . . . .
C42 C39 C40 C41 179.3(4) . . . .
C39 C38 C37 N1 1.4(7) . . . .
C39 C40 C41 N1 0.0(7) . . . .
C40 C41 N1 C37 -0.2(7) . . . .
C40 C41 N1 Zn1 175.5(3) . . . .
C38 C37 N1 C41 -0.5(7) . . . .
C38 C37 N1 Zn1 -176.2(4) . . . .
C41 N1 Zn1 O2 -176.2(3) . . . .
C37 N1 Zn1 O2 -0.6(4) . . . .
C41 N1 Zn1 O4 92.6(3) . . . 1_554
C37 N1 Zn1 O4 -91.8(4) . . . 1_554
C41 N1 Zn1 O3 -88.6(3) . . . 2_666
C37 N1 Zn1 O3 87.0(3) . . . 2_666
C41 N1 Zn1 O1 0.2(3) . . . 2_665
C37 N1 Zn1 O1 175.8(3) . . . 2_665
O4 Zn1 O2 C1 -80.0(3) 1_554 . . .
O3 Zn1 O2 C1 79.4(3) 2_666 . . .
N1 Zn1 O2 C1 175.7(3) . . . .
O1 Zn1 O2 C1 5.7(6) 2_665 . . .
Zn1 Zn1 O2 C1 2.1(3) 2_665 . . .
Zn1 O1 C1 O2 -0.1(7) 2_665 . . .
Zn1 O1 C1 C2 -178.7(3) 2_665 . . .
Zn1 O2 C1 O1 -2.0(6) . . . .
Zn1 O2 C1 C2 176.6(3) . . . .
O1 C1 C2 C3 -174.7(4) . . . .
O2 C1 C2 C3 6.6(6) . . . .
O1 C1 C2 C7 6.5(6) . . . .
O2 C1 C2 C7 -172.2(4) . . . .
C7 C2 C3 C4 1.6(7) . . . .
C1 C2 C3 C4 -177.3(4) . . . .
C2 C3 C4 C5 1.0(7) . . . .
C2 C3 C4 C8 -178.4(4) . . . .
C3 C4 C5 C6 -2.6(8) . . . .
C8 C4 C5 C6 176.8(5) . . . .
C4 C5 C6 C7 1.5(9) . . . .
C3 C2 C7 C6 -2.6(7) . . . .
C1 C2 C7 C6 176.2(5) . . . .
C5 C6 C7 C2 1.2(9) . . . .
C5 C4 C8 C9 54.3(8) . . . .
C3 C4 C8 C9 -126.3(6) . . . .
C5 C4 C8 S1 -124.0(5) . . . .
C3 C4 C8 S1 55.3(6) . . . .
C11 S1 C8 C9 0.8(4) . . . .
C11 S1 C8 C4 179.4(4) . . . .
C4 C8 C9 C10 -178.9(5) . . . .
S1 C8 C9 C10 -0.4(6) . . . .
C8 C9 C10 C11 -0.4(7) . . . .
C9 C10 C11 C12 -176.3(5) . . . .
C9 C10 C11 S1 0.9(6) . . . .
C8 S1 C11 C10 -1.0(4) . . . .
C8 S1 C11 C12 176.5(4) . . . .
C10 C11 C12 C13 -158.3(5) . . . .
S1 C11 C12 C13 24.8(6) . . . .
C10 C11 C12 C17 23.5(8) . . . .
S1 C11 C12 C17 -153.4(4) . . . .
C17 C12 C13 C14 1.8(7) . . . .
C11 C12 C13 C14 -176.4(4) . . . .
C12 C13 C14 C15 -0.4(7) . . . .
C12 C13 C14 C18 -176.4(4) . . . .
C13 C14 C15 C16 -1.9(7) . . . .
C18 C14 C15 C16 174.2(5) . . . .
C14 C15 C16 C17 2.6(8) . . . .
C15 C16 C17 C12 -1.1(9) . . . .
C13 C12 C17 C16 -1.1(8) . . . .
C11 C12 C17 C16 177.2(5) . . . .
C42 C43 C44 C42 0.1(8) 2_866 . . .
C43 C42 C44 C43 -0.1(7) 2_866 . . .
C39 C42 C44 C43 -180.0(4) . . . .
C15 C14 C18 O4 15.1(6) . . . .
C13 C14 C18 O4 -169.0(4) . . . .
C15 C14 C18 O3 -163.9(4) . . . .
C13 C14 C18 O3 12.1(6) . . . .
O4 C18 O3 Zn1 -8.7(7) . . . 2_666
C14 C18 O3 Zn1 170.1(3) . . . 2_666
O3 C18 O4 Zn1 2.5(7) . . . 1_556
C14 C18 O4 Zn1 -176.3(3) . . . 1_556
