A new luminescent metal‒organic framework based on dicarboxyl-substituted tetraphenylethene for efficient detection of nitro-containing explosives and antibiotics in aqueous media
Liu, Xun-Gao; Tao, Chen-Lei; Yu, Huang-Qin; Chen, Bin; Liu, Zhen; Zhu, Gen-Ping; Zhao, Zujin; Shen, Liang; Tang, Ben Zhong; Journal of Materials Chemistry C 6 (2018) 2983–; doi:10.1039/C7TC05535H

data_7237058
_publ_section_title
;
 A new luminescent metal--organic framework based on
 dicarboxyl-substituted tetraphenylethene for efficient detection of
 nitro-containing explosives and antibiotics in aqueous media
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2983
_journal_paper_doi               10.1039/C7TC05535H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C28 H18 O4.33 Zn1.33'
_chemical_formula_sum            'C28 H18 O4.33 Zn1.33'
_chemical_formula_weight         510.92
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.1564(14)
_cell_length_b                   28.1564(14)
_cell_length_c                   32.140(3)
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.55
_cell_volume                     22066(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31202
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.059
_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     593
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                4574
_reflns_number_total             11270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc05535h2.cif
_cod_data_source_block           Zn-H2BCTPE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' 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        22067(3)
_cod_original_sg_symbol_Hall     '-R 3   '
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               7237058