A highly luminescent entangled metal-organic framework based on pyridine-substituted tetraphenylethene for efficient pesticide detection
Tao, Chen-Lei; Chen, Bin; Liu, Xun-Gao; Zhou, Li-Jiao; Zhu, Xiao-Li; Cao, Jun; Gu, Zhi-Guo; Zhao, Zujin; Shen, Liang; Tang, Ben Zhong; Chem. Commun.  (2017) –; doi:10.1039/C7CC05031C

data_7120572
_publ_section_title
;
 A highly luminescent entangled metal-organic framework based on
 pyridine-substituted tetraphenylethene for efficient pesticide detection
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05031C
_journal_year                    2017
_chemical_formula_moiety         'C32 H21 N O4 Zn'
_chemical_formula_sum            'C32 H21 N O4 Zn'
_chemical_formula_weight         548.87
_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
;
2017-05-23 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.430(5)
_cell_angle_beta                 76.275(5)
_cell_angle_gamma                83.485(5)
_cell_formula_units_Z            6
_cell_length_a                   15.071(2)
_cell_length_b                   15.109(2)
_cell_length_c                   24.650(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.44
_cell_volume                     5403.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1228
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60003
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         19563
_refine_ls_number_restraints     4552
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                9216
_reflns_number_total             19563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc05031c2.cif
_cod_data_source_block           Zn-BPyTPE-BPDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7120572