#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:35:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242263.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_7242263
loop_
_publ_author_name
'Chuang, Po-Min'
'Huang, Yun-Wen'
'Liu, Yu-Lin'
'Wu, Jing-Yun'
_publ_section_title
;
 The influence of linker substitution on the fluorescence responsive
 sensing of isostructural coordination polymers: visual turn-on,
 ratiometric, and turn-off sensing in water
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2222
_journal_page_last               2234
_journal_paper_doi               10.1039/D0CE01825B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C34 H22.5 Br1.5 N3 O8 Zn2'
_chemical_formula_weight         851.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.484(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.379(2)
_cell_length_b                   18.810(2)
_cell_length_c                   15.0638(13)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.83
_cell_volume                     6688.2(11)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61745
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.010
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0770
_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)+(0.0705P)²+165.2479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4829
_reflns_number_total             6846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01825b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7242261--7242264.cif.'
_cod_original_cell_volume        6688.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34 H22.50 Br1.50 N3 O8 Zn2'
_cod_database_code               7242263
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Br1 Br 0.07299(4) 0.29806(5) 0.42917(7) 0.0418(3) Uani 1 1 d . . . . .
Br2A Br 0.16678(12) 0.12533(14) 0.05913(19) 0.0299(6) Uani 0.3 1 d . . P A 1
Br2B Br 0.34502(19) 0.3556(3) 0.1157(3) 0.0384(10) Uani 0.2 1 d . . P B 2
C1 C 0.4521(3) -0.1833(4) 0.5496(5) 0.0183(15) Uani 1 1 d . . . . .
C2 C 0.4029(3) -0.2014(4) 0.4831(6) 0.0287(18) Uani 1 1 d . . . . .
H2 H 0.3941 -0.2492 0.4648 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3676(3) -0.1454(4) 0.4454(6) 0.0268(18) Uani 1 1 d . . . . .
H3 H 0.3340 -0.1561 0.3997 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3784(3) -0.0736(4) 0.4708(5) 0.0176(15) Uani 1 1 d . . . . .
C5 C 0.4298(3) -0.0576(4) 0.5322(5) 0.0168(15) Uani 1 1 d . . . . .
H5 H 0.4398 -0.0094 0.5469 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4663(3) -0.1114(4) 0.5718(5) 0.0152(14) Uani 1 1 d . . . . .
C7 C 0.5195(3) -0.1130(4) 0.6416(5) 0.0156(14) Uani 1 1 d . . . . .
C8 C 0.5544(3) -0.0601(4) 0.6881(5) 0.0149(14) Uani 1 1 d . . . . .
H8 H 0.5445 -0.0115 0.6761 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6044(3) -0.0783(4) 0.7529(5) 0.0162(14) Uani 1 1 d . . . . .
C10 C 0.6159(3) -0.1506(4) 0.7724(5) 0.0231(17) Uani 1 1 d . . . . .
H10 H 0.6485 -0.1629 0.8191 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5817(3) -0.2047(4) 0.7264(5) 0.0231(16) Uani 1 1 d . . . . .
H11 H 0.5910 -0.2532 0.7397 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5330(3) -0.1853(4) 0.6601(5) 0.0209(16) Uani 1 1 d . . . . .
C13 C 0.2403(3) 0.0202(5) 0.3730(6) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.2015 0.0078 0.3514 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2790(3) -0.0334(4) 0.4012(6) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.2665 -0.0814 0.3972 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3363(3) -0.0180(4) 0.4357(5) 0.0183(15) Uani 1 1 d . . . . .
C16 C 0.3508(3) 0.0544(4) 0.4372(5) 0.0181(15) Uani 1 1 d . . . . .
H16 H 0.3892 0.0685 0.4596 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3095(3) 0.1054(4) 0.4061(5) 0.0189(15) Uani 1 1 d . . . . .
H17 H 0.3206 0.1539 0.4072 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7406(3) 0.0189(4) 0.8531(6) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.7797 0.0079 0.8760 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7032(3) -0.0371(4) 0.8259(6) 0.0272(18) Uani 1 1 d . . . . .
H19 H 0.7165 -0.0847 0.8296 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6447(3) -0.0221(4) 0.7927(5) 0.0163(14) Uani 1 1 d . . . . .
C21 C 0.6298(3) 0.0493(4) 0.7943(6) 0.0257(17) Uani 1 1 d . . . . .
H21 H 0.5909 0.0625 0.7772 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6703(3) 0.1007(4) 0.8203(6) 0.0274(18) Uani 1 1 d . . . . .
H22 H 0.6585 0.1490 0.8176 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0701(3) 0.1477(5) 0.4450(7) 0.038(2) Uani 1 1 d . . . . .
C24 C 0.0397(3) 0.2072(5) 0.4084(5) 0.0285(19) Uani 1 1 d . . . . .
C25 C -0.0161(3) 0.2017(5) 0.3544(6) 0.034(2) Uani 1 1 d . . . . .
H25 H -0.0368 0.2429 0.3297 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0403(4) 0.1348(6) 0.3380(7) 0.043(2) Uani 1 1 d . . . . .
C27 C -0.0102(4) 0.0745(7) 0.3755(10) 0.079(5) Uani 1 1 d . . . . .
H27 H -0.0274 0.0289 0.3648 0.095 Uiso 1 1 calc R U . . .
C28 C 0.0451(4) 0.0812(7) 0.4287(11) 0.080(5) Uani 1 1 d . . . . .
H28 H 0.0658 0.0400 0.4539 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1309(3) 0.1518(5) 0.5016(7) 0.034(2) Uani 1 1 d . . . . .
C30 C -0.1006(4) 0.1257(7) 0.2774(7) 0.049(3) Uani 1 1 d . . . . .
C31 C 0.2545(3) 0.2470(4) 0.0943(5) 0.0229(17) Uani 1 1 d . . . . .
C32 C 0.2192(3) 0.2007(4) 0.0350(5) 0.0230(17) Uani 1 1 d . . . . .
H32 H 0.1978 0.1665 0.0584 0.028 Uiso 0.7 1 calc R U P A 2
C33 C 0.2850(3) 0.2960(4) 0.0576(5) 0.0249(17) Uani 1 1 d . . . . .
H33 H 0.3096 0.3281 0.0974 0.030 Uiso 0.8 1 calc R U P B 1
C34 C 0.2562(3) 0.2472(4) 0.1952(5) 0.0237(17) Uani 1 1 d . . . . .
N1 N 0.4928(2) -0.2267(3) 0.6024(4) 0.0215(14) Uani 1 1 d . . . . .
H101 H 0.4931 -0.2735 0.5998 0.026 Uiso 1 1 calc R U . . .
N2 N 0.2546(2) 0.0892(3) 0.3744(4) 0.0200(13) Uani 1 1 d . . . . .
N3 N 0.7256(3) 0.0866(3) 0.8491(4) 0.0198(13) Uani 1 1 d . . . . .
O1 O 0.2331(2) 0.2554(3) 0.4028(4) 0.0237(12) Uani 1 1 d D . . . .
H102 H 0.219(4) 0.261(5) 0.446(4) 0.036 Uiso 1 1 d D U . . .
O2 O 0.1700(2) 0.1458(4) 0.4620(4) 0.0426(17) Uani 1 1 d . . . . .
O3 O 0.1398(2) 0.1576(4) 0.5859(5) 0.051(2) Uani 1 1 d . . . . .
O4 O -0.1233(2) 0.1829(4) 0.2420(4) 0.0472(19) Uani 1 1 d . . . . .
O5 O -0.1228(3) 0.0663(5) 0.2660(7) 0.075(3) Uani 1 1 d . . . . .
O6 O 0.2392(3) 0.1942(3) 0.2280(4) 0.0312(14) Uani 1 1 d . . . . .
O7 O 0.2754(3) 0.3040(3) 0.2373(4) 0.0373(15) Uani 1 1 d . . . . .
O8 O 0.4133(6) 0.4200(7) 0.2773(9) 0.045(3) Uiso 0.5 1 d . . P . .
O9 O 0.4717(6) 0.6231(8) 0.6279(10) 0.049(3) Uiso 0.5 1 d . . P . .
Zn1 Zn 0.20014(3) 0.17064(5) 0.33416(6) 0.0207(2) Uani 1 1 d . . . . .
Zn2 Zn 0.27736(3) 0.32774(5) 0.36565(6) 0.0196(2) 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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N1 C1 C2 129.5(7) . . ?
N1 C1 C6 109.4(6) . . ?
C2 C1 C6 121.2(7) . . ?
C3 C2 C1 116.2(7) . . ?
C2 C3 C4 124.1(7) . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 C15 121.1(6) . . ?
C3 C4 C15 121.2(6) . . ?
C6 C5 C4 120.3(7) . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 C7 133.7(7) . . ?
C1 C6 C7 105.9(6) . . ?
C8 C7 C12 120.7(6) . . ?
C8 C7 C6 132.7(6) . . ?
C12 C7 C6 106.6(6) . . ?
C7 C8 C9 119.7(6) . . ?
C8 C9 C10 118.4(7) . . ?
C8 C9 C20 119.2(6) . . ?
C10 C9 C20 122.2(6) . . ?
C11 C10 C9 122.8(7) . . ?
C10 C11 C12 117.6(7) . . ?
N1 C12 C11 130.3(7) . . ?
N1 C12 C7 109.1(6) . . ?
C11 C12 C7 120.6(7) . . ?
N2 C13 C14 123.4(7) . . ?
C13 C14 C15 120.6(7) . . ?
C14 C15 C16 115.6(7) . . ?
C14 C15 C4 122.1(7) . . ?
C16 C15 C4 122.3(6) . . ?
C17 C16 C15 120.5(6) . . ?
N2 C17 C16 122.7(7) . . ?
N3 C18 C19 124.3(7) . . ?
C18 C19 C20 118.9(7) . . ?
C21 C20 C19 115.5(7) . . ?
C21 C20 C9 123.3(6) . . ?
C19 C20 C9 121.0(7) . . ?
C22 C21 C20 120.8(7) . . ?
N3 C22 C21 123.4(7) . . ?
C24 C23 C28 119.6(8) . . ?
C24 C23 C29 122.4(8) . . ?
C28 C23 C29 118.0(9) . . ?
C23 C24 C25 121.1(8) . . ?
C23 C24 Br1 120.3(6) . . ?
C25 C24 Br1 118.6(7) . . ?
C26 C25 C24 118.6(9) . . ?
C25 C26 C27 120.7(8) . . ?
C25 C26 C30 120.7(9) . . ?
C27 C26 C30 118.7(9) . . ?
C26 C27 C28 119.8(11) . . ?
C23 C28 C27 120.2(11) . . ?
O3 C29 O2 122.7(7) . . ?
O3 C29 C23 118.4(8) . . ?
O2 C29 C23 118.8(9) . . ?
O5 C30 O4 125.5(9) . . ?
O5 C30 C26 120.3(10) . . ?
O4 C30 C26 114.1(9) . . ?
C32 C31 C33 118.1(7) . . ?
C32 C31 C34 120.5(7) . . ?
C33 C31 C34 121.2(7) . . ?
C33 C32 C31 120.3(8) 7 . ?
C33 C32 Br2A 109.1(6) 7 . ?
C31 C32 Br2A 130.6(6) . . ?
C32 C33 C31 121.6(8) 7 . ?
C32 C33 Br2B 107.3(6) 7 . ?
C31 C33 Br2B 130.3(6) . . ?
O6 C34 O7 126.9(7) . . ?
O6 C34 C31 118.4(7) . . ?
O7 C34 C31 114.7(7) . . ?
C1 N1 C12 109.0(6) . . ?
C17 N2 C13 117.2(6) . . ?
C17 N2 Zn1 117.3(5) . . ?
C13 N2 Zn1 125.5(5) . . ?
C18 N3 C22 116.9(7) . . ?
C18 N3 Zn2 127.2(5) . 8_556 ?
C22 N3 Zn2 115.4(5) . 8_556 ?
Zn2 O1 Zn1 127.8(3) . . ?
C29 O2 Zn1 146.4(6) . . ?
C29 O3 Zn2 106.8(5) . 7_556 ?
C30 O4 Zn1 113.7(6) . 2 ?
C34 O6 Zn1 137.7(5) . . ?
C34 O7 Zn2 126.5(5) . . ?
O4 Zn1 O1 114.9(3) 2 . ?
O4 Zn1 N2 136.8(3) 2 . ?
O1 Zn1 N2 107.9(2) . . ?
O4 Zn1 O6 94.5(3) 2 . ?
O1 Zn1 O6 91.5(2) . . ?
N2 Zn1 O6 90.0(2) . . ?
O4 Zn1 O2 93.2(2) 2 . ?
O1 Zn1 O2 84.1(2) . . ?
N2 Zn1 O2 85.3(3) . . ?
O6 Zn1 O2 172.1(2) . . ?
O1 Zn2 O7 104.5(2) . . ?
O1 Zn2 O3 126.1(3) . 7_556 ?
O7 Zn2 O3 99.5(3) . 7_556 ?
O1 Zn2 N3 102.9(2) . 8_455 ?
O7 Zn2 N3 101.4(3) . 8_455 ?
O3 Zn2 N3 118.7(3) 7_556 8_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C24 1.884(9) . ?
Br2A C32 2.002(9) . ?
Br2B C33 1.876(9) . ?
C1 N1 1.375(9) . ?
C1 C2 1.399(11) . ?
C1 C6 1.416(10) . ?
C2 C3 1.388(11) . ?
C3 C4 1.410(10) . ?
C4 C5 1.391(9) . ?
C4 C15 1.469(10) . ?
C5 C6 1.382(10) . ?
C6 C7 1.450(9) . ?
C7 C8 1.381(10) . ?
C7 C12 1.411(10) . ?
C8 C9 1.400(9) . ?
C9 C10 1.405(10) . ?
C9 C20 1.466(10) . ?
C10 C11 1.386(11) . ?
C11 C12 1.395(10) . ?
C12 N1 1.377(10) . ?
C13 N2 1.343(10) . ?
C13 C14 1.373(11) . ?
C14 C15 1.395(10) . ?
C15 C16 1.406(10) . ?
C16 C17 1.385(10) . ?
C17 N2 1.339(9) . ?
C18 N3 1.321(10) . ?
C18 C19 1.388(11) . ?
C19 C20 1.415(10) . ?
C20 C21 1.395(11) . ?
C21 C22 1.367(11) . ?
C22 N3 1.337(10) . ?
C23 C24 1.379(13) . ?
C23 C28 1.387(15) . ?
C23 C29 1.517(10) . ?
C24 C25 1.403(11) . ?
C25 C26 1.386(14) . ?
C26 C27 1.391(16) . ?
C26 C30 1.534(11) . ?
C27 C28 1.392(13) . ?
C29 O3 1.238(11) . ?
C29 O2 1.249(11) . ?
C30 O5 1.233(14) . ?
C30 O4 1.265(13) . ?
C31 C32 1.382(12) . ?
C31 C33 1.384(12) . ?
C31 C34 1.510(10) . ?
C32 C33 1.375(11) 7 ?
C33 C32 1.375(11) 7 ?
C34 O6 1.229(10) . ?
C34 O7 1.271(10) . ?
N2 Zn1 2.019(6) . ?
N3 Zn2 2.023(6) 8_556 ?
O1 Zn2 1.907(5) . ?
O1 Zn1 1.959(5) . ?
O2 Zn1 2.275(7) . ?
O3 Zn2 1.988(6) 7_556 ?
O4 Zn1 1.950(6) 2 ?
O6 Zn1 2.103(6) . ?
O7 Zn2 1.973(6) . ?
Zn1 O4 1.950(6) 2 ?
Zn2 O3 1.988(6) 7_556 ?
Zn2 N3 2.023(6) 8_455 ?
