Phenyl Ring Dynamics in a Tetraphenylethylene-Bridged Metal-Organic Framework: Implications for the Mechanism of Aggregation-Induced Emission
Natalia B. Shustova; Ta-Chung Ong; Anthony F. Cozzolino; Vladimir K. Michaelis; Robert G. Griffin; Mircea Dincă; Journal of the American Chemical Society 134 (2012) 15061–15070; doi:10.1021/ja306042w

data_4118600
_publ_section_title
;
 Phenyl Ring Dynamics in a Tetraphenylethylene-Bridged Metal-Organic
 Framework: Implications for the Mechanism of Aggregation-Induced Emission
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15061
_journal_page_last               15070
_journal_paper_doi               10.1021/ja306042w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C15 D8 O4,(C5 H11 N O)'
_chemical_formula_sum            'C20 H11 D8 N O5 Zn'
_chemical_formula_weight         426.80
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.531(3)
_cell_length_b                   18.291(4)
_cell_length_c                   22.172(6)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.33
_cell_volume                     5487(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_data_collection       'APEX2 v2010.7.0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14787
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1836P)^2^+1.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2764
_reflns_number_gt                1427
_reflns_number_total             2373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja306042w_si_005.cif
_cod_data_source_block           b
_cod_original_cell_volume        5488(2)
_cod_database_code               4118600