A luminescent metal-organic framework constructed using a tetraphenylethene-based ligand for sensing volatile organic compounds
Xun-Gao Liu; Hui Wang; Bin Chen; Yang Zou; Zhi-Guo Gu; Zujin Zhao; Liang Shen; Chem.Commun. 51 (2015) 1677–; doi:10.1039/C4cc08945F

data_7116418
_publ_section_title
;
 A luminescent metal-organic framework constructed using a
 tetraphenylethene-based ligand for sensing volatile organic compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              1677
_journal_paper_doi               10.1039/C4cc08945F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C27 H16 O4 Zn'
_chemical_formula_sum            'C27 H16 O4 Zn'
_chemical_formula_weight         469.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-21 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.006(3)
_cell_length_b                   6.0130(5)
_cell_length_c                   31.426(3)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      3.44
_cell_volume                     6803.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'PHOTON 100 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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10413
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     726
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.000
_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          0.3903
_refine_ls_wR_factor_ref         0.4214
_reflns_number_gt                1738
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08945f2.cif
_cod_data_source_block           Zn-ETTC
_cod_original_cell_volume        6803.8(10)
_cod_original_sg_symbol_H-M      'Ibam '
_cod_database_code               7116418