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_4517867
_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, C3 H7 N O'
_chemical_formula_sum            'C47 H37 N3 O6 Zn'
_chemical_formula_weight         805.16
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0754(8)
_cell_length_b                   11.5498(4)
_cell_length_c                   20.1047(7)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.086
_cell_measurement_theta_min      2.595
_cell_volume                     4879.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker  D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_min         2.411
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0690 before and 0.0448 after correction. The Ratio of minimum to maximum transmission is 0.8763. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 22019458hzsf2_0m_a.res in P2(1)/c
CELL   22.0754   11.5498   20.1047     90.00    107.85     90.00
SPGR P21/c
C101 0.195 0.938 0.279 !       5.94 eA-3
C102 0.774 0.102 0.310 !       4.42 eA-3
C103 0.281 0.526 0.203 !       4.12 eA-3
C104 0.282 0.441 0.238 !       3.88 eA-3
C105 0.134 0.648 0.749 !       3.86 eA-3
C106 0.768 0.591 0.170 !       3.36 eA-3
C107 0.745 0.394 0.221 !       3.15 eA-3
C108 0.781 0.822 0.188 !       2.83 eA-3
C109 0.813 0.524 0.191 !       2.65 eA-3
C110 0.218 0.701 0.137 !       2.63 eA-3
C111 0.171 0.568 0.204 !       2.44 eA-3
C112 0.227 0.095 0.761 !       1.64 eA-3
C113 0.195 0.463 0.219 !       1.50 eA-3
Q114 0.181 0.609 0.123 !       1.16 eA-3
Q115 0.844 0.908 0.566 !       0.98 eA-3
Q116 0.780 0.652 0.059 !       0.92 eA-3
Q117 0.009 0.608 0.026 !       0.87 eA-3
Q118 0.786 0.743 0.083 !       0.78 eA-3
Q119 1.000 0.462 0.222 !       0.76 eA-3
Q120 0.819 0.778 0.909 !       0.74 eA-3
Q121 0.397 0.292 0.856 !       0.72 eA-3
Q122 0.812 0.778 0.861 !       0.71 eA-3
Q123 0.985 0.838 0.174 !       0.70 eA-3
Q124 0.694 0.488 0.623 !       0.66 eA-3
Q125 0.875 0.774 0.924 !       0.66 eA-3
Q126 0.493 0.381 0.626 !       0.62 eA-3
Q127 0.852 0.939 0.487 !       0.60 eA-3
Q128 0.904 0.276 0.049 !       0.60 eA-3
Q129 0.008 0.366 0.122 !       0.58 eA-3
Q130 0.211 0.962 0.065 !       0.58 eA-3
Q131 0.573 0.907 0.875 !       0.58 eA-3
Q132 0.297 0.030 0.028 !       0.58 eA-3
C133 0.140 0.016 0.310 !       0.56 eA-3
Q134 0.795 0.311 0.035 !       0.56 eA-3
Q135 0.599 0.084 0.138 !       0.53 eA-3
Q136 0.106 0.491 0.372 !       0.52 eA-3
Q137 0.218 0.217 0.652 !       0.51 eA-3
Q138 0.326 0.998 0.071 !       0.50 eA-3
Q139 0.793 0.494 0.622 !       0.50 eA-3
;
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     981
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0919P)^2^+15.6131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8704
_reflns_number_total             9634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c10702_si_002.cif
_cod_data_source_block           22019458hzsf2_0m_sq
_cod_database_code               4517867
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-C49 \\sim N3-C49
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4AA) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) N3(0.75) C47(0.75) H47A(0.75) H47B(0.75)
 H47C(0.75) C48(0.75) H48A(0.75) H48B(0.75) H48C(0.75) H49(0.75) H49A(0.25)
 N1(0.25) C0AA(0.25) H0AA(0.25) H0AB(0.25) H0AC(0.25) C2(0.25) H2A(0.25)
 H2B(0.25) H2C(0.25) C3AA(0.5) C1(0.5) H1(0.5) C4AA(0.5) H4AA(0.5) C5AA(0.5)
 H5AA(0.5) C1AA(0.5) H1AA(0.5) C2AA(0.5) H2AA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17),
  C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C40(H40), C42(H42), C45(H45), C49(H49), C49(H49A), C1(H1),
  C4AA(H4AA), C5AA(H5AA), C1AA(H1AA), C2AA(H2AA)
6.b Fitted hexagon refined as free rotating group:
 C3AA(C1,C4AA,C5AA,C1AA,C2AA)
6.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C0AA(H0AA,H0AB,H0AC), C2(H2A,H2B,H2C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'