Diverse applications of TMB-based sensing probes.
Huang, Li; Cao, Ying-Juan; Sun, Xiang-Ying; Liu, Bin; Shen, Jiang-Shan; Organic & biomolecular chemistry 16 (2018) 5667–5676; doi:10.1039/c8ob01364k

data_7156323
_publ_section_title
;
 Diverse applications of TMB-based sensing probes.
;
_journal_issue                   31
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5667
_journal_page_last               5676
_journal_paper_doi               10.1039/c8ob01364k
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 N2'
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_chemical_formula_weight         416.54
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.514(6)
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    2197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9270
_cell_measurement_theta_min      3.1010
_cell_volume                     3569.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12282
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9960
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.06
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_refine_diff_density_min         -0.156
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6470
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_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3417
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob01364k2.cif
_cod_data_source_block           exp_4209
_cod_depositor_comments          'Adding full bibliography for 7156323.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7156323