Highly Selective Bifunctional Luminescent Sensor toward Nitrobenzene and Cu(2+) Ion Based on Microporous Metal-Organic Frameworks: Synthesis, Structures, and Properties.
Yang, Lirong; Lian, Chen; Li, Xuefei; Han, Yuyang; Yang, Lele; Cai, Ting; Shao, Caiyun; ACS applied materials & interfaces 9 (2017) 17208–17217; doi:10.1021/acsami.7b01758

data_4514135
_publ_section_title
;
 Highly Selective Bifunctional Luminescent Sensor toward Nitrobenzene and
 Cu(2+) Ion Based on Microporous Metal-Organic Frameworks: Synthesis,
 Structures, and Properties.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              17208
_journal_page_last               17217
_journal_paper_doi               10.1021/acsami.7b01758
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C85 H55 Cd2 N12 O10'
_chemical_formula_sum            'C85 H55 Cd2 N12 O10'
_chemical_formula_weight         1629.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-03-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_cell_angle_alpha                85.5670(10)
_cell_angle_beta                 76.2310(10)
_cell_angle_gamma                85.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5207(6)
_cell_length_b                   19.5694(11)
_cell_length_c                   19.8195(12)
_cell_measurement_reflns_used    4637
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.30
_cell_volume                     3945.4(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25242
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0450 before and 0.0369 after correction.
The Ratio of minimum to maximum transmission is 0.9296.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         18194
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10613
_reflns_number_total             18194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b01758_si_003.cif
_cod_data_source_block           8243_sq
_cod_database_code               4514135
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C30, C32, C31, C29, N1, N2, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H28)=Sof(N2)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=1-FVAR(1)
 Sof(N1)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(H28A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C70(H70), C78(H78), C77(H77), C72(H72), C73(H73), C75(H75), C76(H76),
 C79(H79), C87(H87), C86(H86), C81(H81), C82(H82), C84(H84), C85(H85), C40(H40),
  C48(H48), C47(H47), C42(H42), C43(H43), C45(H45), C46(H46), C60(H60),
 C59(H59), C62(H62), C61(H61), C56(H56), C69(H69), C66(H66), C65(H65), C68(H68),
  C67(H67), C51(H51), C50(H50), C54(H54), C53(H53), C5(H5), C3(H3), C7(H7),
 C36(H36), C35(H35), C38(H38), C37(H37), C39(H39), C24(H24), C29(H29), C30(H30),
  C27(H27), C28(H28A), C19(H19), C18(H18), C22(H22), C21(H21), C11(H11),
 C13(H13), C16(H16), C31(H31), C32(H32)
;
_shelx_fab_checksum              57551
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'