A boronate prochelator built on a triazole framework for peroxide-triggered tridentate metal binding
Filip Kielar; Qin Wang; Paul D. Boyle; Katherine J. Franz; Inorganica Chimica Acta 393 (2012) 294–303; doi:10.1016/j.ica.2012.06.011

data_1512679
_publ_section_title
;
 A boronate prochelator built on a triazole framework for
 peroxide-triggered tridentate metal binding
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              294
_journal_page_last               303
_journal_paper_doi               10.1016/j.ica.2012.06.011
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C35 H34 B N3 O6'
_chemical_formula_sum            'C35 H34 B N3 O6'
_chemical_formula_weight         603.46
_chemical_name_systematic
;
Methyl 4-(3-(2-hydroxyphenyl)-5-(2-((4-(4,4,5,5-tetramethyl-1,3,2-
dioxaborolan-2-yl)benzyl)oxy)phenyl)-1H-1,2,4-triazol-1-yl)benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.487(11)
_cell_angle_beta                 77.924(8)
_cell_angle_gamma                85.695(15)
_cell_formula_units_Z            2
_cell_length_a                   8.704(3)
_cell_length_b                   13.004(5)
_cell_length_c                   14.806(4)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.39
_cell_volume                     1544.6(9)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79918
_diffrn_reflns_theta_full        31.71
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         13015
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0676P)^2^+0.2020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                7762
_reflns_number_total             13015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-393-294-303.cif
_cod_data_source_block           x12150
_cod_database_code               1512679