Tetraphenylethene-Based Luminescent Metal-Organic Framework for Effective Differentiation of <i>cis/trans</i> Isomers.
Xu, Yuan; Tao, Chen-Lei; Yu, Maoxing; Xiong, Yi; Ouyang, Ya-Ni; Liu, Xun-Gao; Zhao, Zujin; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c10702

data_4517866
_publ_section_title
;
 Tetraphenylethene-Based Luminescent Metal-Organic Framework for Effective
 Differentiation of <i>cis/trans</i> Isomers.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c10702
_journal_year                    2020
_chemical_formula_moiety
'C44 H30 N2 O5 Zn, 0.859(C4 H8 O2), 2(C3 H7 N O)'
_chemical_formula_sum            'C53.44 H50.88 N4 O8.72 Zn'
_chemical_formula_weight         954.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0243(8)
_cell_length_b                   11.7091(4)
_cell_length_c                   20.0877(7)
_cell_measurement_reflns_used    8808
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      0.99
_cell_volume                     4987.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.551
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             1997
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     2883
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+4.8502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5926
_reflns_number_total             8751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c10702_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517866
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              23048
_shelx_hkl_checksum              85626