Nonwoven fabric coated with a tetraphenylethene-based luminescent metal‒organic framework for selective and sensitive sensing of nitrobenzene and ammonia
Tao, Chen-Lei; Ying, Yan-Mei; Wang, Hui; Chen, Bin; Zhu, Gen-Ping; Song, Yan-Jiang; Liu, Xun-Gao; Zhao, Zujin; Shen, Liang; Tang, Ben Zhong; Journal of Materials Chemistry C 6 (2018) 12371–; doi:10.1039/C8TC03587C

data_7237484
_publ_section_title
;
 Nonwoven fabric coated with a tetraphenylethene-based luminescent
 metal--organic framework for selective and sensitive sensing of
 nitrobenzene and ammonia
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12371
_journal_paper_doi               10.1039/C8TC03587C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C66 H42 N4 O8 Zn2'
_chemical_formula_sum            'C66 H42 N4 O8 Zn2'
_chemical_formula_weight         1149.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2018-07-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.163(2)
_cell_angle_beta                 82.301(2)
_cell_angle_gamma                79.745(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6667(18)
_cell_length_b                   15.8992(18)
_cell_length_c                   20.918(2)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.25
_cell_volume                     4713.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16846
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2004)'
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         16846
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.2502
_refine_ls_R_factor_gt           0.1361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3968
_refine_ls_wR_factor_ref         0.4230
_reflns_number_gt                7421
_reflns_number_total             16846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03587c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4713.3(9)
_cod_original_sg_symbol_Hall     '-P1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7237484