#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:54:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231554.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_7231554
loop_
_publ_author_name
'Tsai, Meng-Jung'
'Li, Chih-Yu'
'Wu, Jing-Yun'
_publ_section_title
;
 Luminescent Zn(ii) coordination polymers as efficient fluorescent sensors
 for highly sensitive detection of explosive nitroaromatics
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6762
_journal_paper_doi               10.1039/C8CE01371C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C34 H20 N3 O8 Zn'
_chemical_formula_weight         663.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-23 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.882(4)
_cell_angle_beta                 96.827(3)
_cell_angle_gamma                110.510(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3306(3)
_cell_length_b                   12.1953(6)
_cell_length_c                   13.9463(7)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.746
_cell_measurement_theta_min      3.176
_cell_volume                     1378.53(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         2.812
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96042
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069
_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     416
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0390
_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)+(0.0324P)²+0.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5202
_reflns_number_total             6332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01371c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7231554--7231556.cif.'
_cod_database_code               7231554
_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'
'-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
C1 C 0.2693(2) 0.0951(2) 0.40325(16) 0.0182(4) Uani 1 1 d . .
C2 C 0.4201(3) 0.0993(2) 0.41783(17) 0.0229(5) Uani 1 1 d . .
H2 H 0.4599 0.0748 0.3610 0.027 Uiso 1 1 calc R U
C3 C 0.5138(3) 0.1406(2) 0.51843(17) 0.0231(5) Uani 1 1 d . .
H3 H 0.6158 0.1439 0.5271 0.028 Uiso 1 1 calc R U
C4 C 0.4586(3) 0.1762(2) 0.60411(17) 0.0211(5) Uani 1 1 d . .
C5 C 0.2437(3) 0.2234(2) 0.67575(17) 0.0222(5) Uani 1 1 d . .
H5 H 0.3053 0.2548 0.7429 0.027 Uiso 1 1 calc R U
C6 C 0.0945(3) 0.2212(2) 0.65931(17) 0.0251(5) Uani 1 1 d . .
H6 H 0.0554 0.2492 0.7155 0.030 Uiso 1 1 calc R U
C7 C 0.0011(3) 0.1772(2) 0.55909(17) 0.0234(5) Uani 1 1 d . .
H7 H -0.1004 0.1750 0.5490 0.028 Uiso 1 1 calc R U
C8 C 0.0582(2) 0.1373(2) 0.47519(16) 0.0190(5) Uani 1 1 d . .
C9 C 0.2111(2) 0.1375(2) 0.48973(16) 0.0177(4) Uani 1 1 d . .
C10 C 0.3050(2) 0.1786(2) 0.59179(16) 0.0200(5) Uani 1 1 d . .
C11 C 0.1716(3) 0.0495(2) 0.29713(16) 0.0206(5) Uani 1 1 d . .
C12 C -0.0389(3) 0.0995(2) 0.36977(16) 0.0195(5) Uani 1 1 d . .
C13 C -0.0509(2) 0.1287(2) 0.15250(16) 0.0201(5) Uani 1 1 d . .
H13 H 0.0161 0.2094 0.1968 0.024 Uiso 1 1 calc R U
C14 C -0.0635(2) 0.0296(2) 0.18399(16) 0.0182(4) Uani 1 1 d . .
C15 C -0.1597(3) -0.0918(2) 0.11812(17) 0.0235(5) Uani 1 1 d . .
H15 H -0.1664 -0.1602 0.1371 0.028 Uiso 1 1 calc R U
C16 C -0.2454(3) -0.1078(2) 0.02334(17) 0.0259(5) Uani 1 1 d . .
H16 H -0.3125 -0.1877 -0.0223 0.031 Uiso 1 1 calc R U
C17 C -0.2305(3) -0.0046(2) -0.00281(16) 0.0215(5) Uani 1 1 d . .
H17 H -0.2905 -0.0164 -0.0661 0.026 Uiso 1 1 calc R U
C18 C 0.8028(3) 0.3080(2) 0.83581(17) 0.0232(5) Uani 1 1 d . .
H18 H 0.9080 0.3645 0.8571 0.028 Uiso 1 1 calc R U
C19 C 0.7142(3) 0.2901(2) 0.74161(17) 0.0237(5) Uani 1 1 d . .
H19 H 0.7593 0.3343 0.7009 0.028 Uiso 1 1 calc R U
C20 C 0.5562(3) 0.2051(2) 0.70802(16) 0.0204(5) Uani 1 1 d . .
C21 C 0.4954(3) 0.1433(2) 0.77346(17) 0.0234(5) Uani 1 1 d . .
H21 H 0.3905 0.0864 0.7542 0.028 Uiso 1 1 calc R U
C22 C 0.5915(3) 0.1669(2) 0.86705(17) 0.0230(5) Uani 1 1 d . .
H22 H 0.5490 0.1254 0.9100 0.028 Uiso 1 1 calc R U
C23 C -0.2711(3) 0.3839(2) 0.28889(17) 0.0236(5) Uani 1 1 d . .
C24 C -0.4034(3) 0.3372(2) 0.32460(18) 0.0275(5) Uani 1 1 d . .
H24 H -0.4933 0.2695 0.2799 0.033 Uiso 1 1 calc R U
C25 C -0.4017(3) 0.3920(2) 0.42798(18) 0.0270(5) Uani 1 1 d . .
H25 H -0.4888 0.3588 0.4530 0.032 Uiso 1 1 calc R U
C26 C -0.2697(3) 0.4962(2) 0.49312(17) 0.0233(5) Uani 1 1 d . .
C27 C -0.1382(3) 0.5429(2) 0.45709(18) 0.0282(5) Uani 1 1 d . .
H27 H -0.0495 0.6123 0.5012 0.034 Uiso 1 1 calc R U
C28 C -0.1382(3) 0.4869(2) 0.35569(18) 0.0267(5) Uani 1 1 d . .
H28 H -0.0490 0.5181 0.3319 0.032 Uiso 1 1 calc R U
C29 C -0.2669(3) 0.3230(2) 0.17922(17) 0.0243(5) Uani 1 1 d . .
C30 C -0.2614(3) 0.5623(2) 0.60355(18) 0.0257(5) Uani 1 1 d . .
C31 C 0.3624(2) 0.4502(2) 0.03092(16) 0.0177(4) Uani 1 1 d . .
C32 C 0.3549(3) 0.4770(2) -0.05908(17) 0.0222(5) Uani 1 1 d . .
H32 H 0.2579 0.4616 -0.0989 0.027 Uiso 1 1 calc R U
C33 C 0.4917(3) 0.5266(2) -0.08991(17) 0.0224(5) Uani 1 1 d . .
H33 H 0.4859 0.5445 -0.1503 0.027 Uiso 1 1 calc R U
C34 C 0.2142(2) 0.3925(2) 0.06376(16) 0.0193(5) Uani 1 1 d . .
N1 N 0.0235(2) 0.05573(17) 0.28680(13) 0.0174(4) Uani 1 1 d . .
N2 N -0.1327(2) 0.11261(17) 0.05953(13) 0.0185(4) Uani 1 1 d . .
N3 N 0.7438(2) 0.24743(17) 0.89814(13) 0.0198(4) Uani 1 1 d . .
O1 O 0.2134(2) 0.00740(18) 0.22067(12) 0.0349(4) Uani 1 1 d . .
O2 O -0.16746(18) 0.10303(16) 0.35351(12) 0.0278(4) Uani 1 1 d . .
O3 O -0.13711(19) 0.37759(15) 0.15578(12) 0.0276(4) Uani 1 1 d . .
O4 O -0.3801(2) 0.22779(17) 0.11907(12) 0.0333(4) Uani 1 1 d . .
O5 O -0.1864(2) 0.67417(16) 0.64628(13) 0.0353(4) Uani 1 1 d . .
O6 O -0.3422(2) 0.48881(16) 0.64932(12) 0.0326(4) Uani 1 1 d . .
H101 H -0.3212 0.5283 0.7115 0.049 Uiso 1 1 calc R U
O7 O 0.08450(17) 0.35356(16) -0.00412(12) 0.0249(4) Uani 1 1 d . .
O8 O 0.22129(18) 0.38179(16) 0.14930(12) 0.0264(4) Uani 1 1 d . .
Zn01 Zn -0.11297(3) 0.27184(2) 0.03114(2) 0.01933(8) 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'
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
C2 C1 C9 119.96(19) . .
C2 C1 C11 119.37(19) . .
C9 C1 C11 120.65(18) . .
C1 C2 C3 120.1(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 121.6(2) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C10 119.6(2) . .
C3 C4 C20 119.10(19) . .
C10 C4 C20 121.18(19) . .
C6 C5 C10 120.9(2) . .
C6 C5 H5 119.6 . .
C10 C5 H5 119.6 . .
C5 C6 C7 120.7(2) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.4(2) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.2(2) . .
C7 C8 C12 119.31(19) . .
C9 C8 C12 120.41(19) . .
C8 C9 C1 120.23(19) . .
C8 C9 C10 119.58(19) . .
C1 C9 C10 120.18(19) . .
C5 C10 C9 118.20(19) . .
C5 C10 C4 123.5(2) . .
C9 C10 C4 118.32(19) . .
O1 C11 N1 119.93(19) . .
O1 C11 C1 123.2(2) . .
N1 C11 C1 116.89(18) . .
O2 C12 N1 120.33(19) . .
O2 C12 C8 122.9(2) . .
N1 C12 C8 116.78(18) . .
N2 C13 C14 122.1(2) . .
N2 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C13 C14 C15 119.9(2) . .
C13 C14 N1 118.44(19) . .
C15 C14 N1 121.6(2) . .
C16 C15 C14 117.8(2) . .
C16 C15 H15 121.1 . .
C14 C15 H15 121.1 . .
C17 C16 C15 119.5(2) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N2 C17 C16 122.6(2) . .
N2 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
N3 C18 C19 123.0(2) . .
N3 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C18 C19 C20 119.4(2) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 117.4(2) . .
C21 C20 C4 121.1(2) . .
C19 C20 C4 121.5(2) . .
C22 C21 C20 119.8(2) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N3 C22 C21 122.4(2) . .
N3 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C28 119.7(2) . .
C24 C23 C29 121.0(2) . .
C28 C23 C29 119.3(2) . .
C23 C24 C25 119.8(2) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 119.7(2) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C27 C26 C25 120.2(2) . .
C27 C26 C30 117.0(2) . .
C25 C26 C30 122.8(2) . .
C28 C27 C26 120.1(2) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.3(2) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
O4 C29 O3 124.5(2) . .
O4 C29 C23 121.1(2) . .
O3 C29 C23 114.4(2) . .
O5 C30 O6 123.6(2) . .
O5 C30 C26 121.8(2) . .
O6 C30 C26 114.5(2) . .
C32 C31 C33 119.4(2) . 2_665
C32 C31 C34 120.82(19) . .
C33 C31 C34 119.7(2) 2_665 .
C33 C32 C31 120.2(2) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C31 120.4(2) . 2_665
C32 C33 H33 119.8 . .
C31 C33 H33 119.8 2_665 .
O8 C34 O7 123.9(2) . .
O8 C34 C31 120.87(19) . .
O7 C34 C31 115.22(19) . .
C11 N1 C12 124.86(17) . .
C11 N1 C14 117.57(17) . .
C12 N1 C14 117.13(16) . .
C17 N2 C13 118.1(2) . .
C17 N2 Zn01 125.22(15) . .
C13 N2 Zn01 116.42(14) . .
C22 N3 C18 118.00(19) . .
C22 N3 Zn01 121.86(16) . 1_656
C18 N3 Zn01 120.05(15) . 1_656
C29 O3 Zn01 112.37(14) . .
C30 O6 H101 109.5 . .
C34 O7 Zn01 117.58(14) . .
O3 Zn01 O7 112.54(7) . .
O3 Zn01 N3 114.96(7) . 1_454
O7 Zn01 N3 95.27(7) . 1_454
O3 Zn01 N2 104.14(7) . .
O7 Zn01 N2 114.18(7) . .
N3 Zn01 N2 116.14(7) 1_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.377(3) .
C1 C9 1.417(3) .
C1 C11 1.475(3) .
C2 C3 1.406(3) .
C2 H2 0.9300 .
C3 C4 1.373(3) .
C3 H3 0.9300 .
C4 C10 1.435(3) .
C4 C20 1.490(3) .
C5 C6 1.373(3) .
C5 C10 1.415(3) .
C5 H5 0.9300 .
C6 C7 1.396(3) .
C6 H6 0.9300 .
C7 C8 1.375(3) .
C7 H7 0.9300 .
C8 C9 1.416(3) .
C8 C12 1.480(3) .
C9 C10 1.423(3) .
C11 O1 1.214(3) .
C11 N1 1.404(3) .
C12 O2 1.212(2) .
C12 N1 1.408(3) .
C13 N2 1.347(3) .
C13 C14 1.374(3) .
C13 H13 0.9300 .
C14 C15 1.388(3) .
C14 N1 1.447(3) .
C15 C16 1.383(3) .
C15 H15 0.9300 .
C16 C17 1.376(3) .
C16 H16 0.9300 .
C17 N2 1.345(3) .
C17 H17 0.9300 .
C18 N3 1.344(3) .
C18 C19 1.381(3) .
C18 H18 0.9300 .
C19 C20 1.396(3) .
C19 H19 0.9300 .
C20 C21 1.395(3) .
C21 C22 1.383(3) .
C21 H21 0.9300 .
C22 N3 1.342(3) .
C22 H22 0.9300 .
C23 C24 1.384(3) .
C23 C28 1.391(3) .
C23 C29 1.506(3) .
C24 C25 1.397(3) .
C24 H24 0.9300 .
C25 C26 1.387(3) .
C25 H25 0.9300 .
C26 C27 1.380(3) .
C26 C30 1.495(3) .
C27 C28 1.380(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O4 1.238(3) .
C29 O3 1.293(3) .
C30 O5 1.210(3) .
C30 O6 1.324(3) .
C31 C32 1.386(3) .
C31 C33 1.393(3) 2_665
C31 C34 1.507(3) .
C32 C33 1.385(3) .
C32 H32 0.9300 .
C33 C31 1.393(3) 2_665
C33 H33 0.9300 .
C34 O8 1.234(3) .
C34 O7 1.285(2) .
N2 Zn01 2.0433(19) .
N3 Zn01 2.0312(18) 1_656
O3 Zn01 1.9313(15) .
O6 H101 0.8200 .
O7 Zn01 1.9604(15) .
Zn01 N3 2.0312(18) 1_454
