Reactivity of the bifunctional ambiphilic molecule 8-(dimesitylboryl)quinoline: hydrolysis and coordination to Cu(I), Ag(I) and Pd(II).
Son, Jung-Ho; Pudenz, Michael A.; Hoefelmeyer, James D.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11081–11090; doi:10.1039/c0dt00798f

data_7026858
_publ_section_title
;
 Reactivity of the bifunctional ambiphilic molecule
 8-(dimesitylboryl)quinoline: hydrolysis and coordination to Cu(I), Ag(I)
 and Pd(II).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11081
_journal_page_last               11090
_journal_paper_doi               10.1039/c0dt00798f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C27 H27 B Cl N Pd, 1/4(C3)'
_chemical_formula_sum            'C27.75 H27 B Cl N Pd'
_chemical_formula_weight         527.16
_chemical_melting_point          577
_chemical_name_common            8-(dimesitylboryl)quinoline-PdCl
_chemical_name_systematic        8-(dimesitylboryl)quinoline-PdCl
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.0590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6288(17)
_cell_length_b                   7.8832(7)
_cell_length_c                   31.428(3)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_cell_volume                     4844.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46882
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEXII'
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_recrystallization_method 'ACN evaporation'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0242P)^2^+26.9045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                7445
_reflns_number_total             9025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00798f.txt
_cod_data_source_block           8-(dimesitylboryl)quinoline_3
_cod_depositor_comments
;

2018-09-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C111 H108 B4 Cl4 N4 Pd4'
_cod_original_formula_weight         2108.65
_cod_original_formula_moiety         '4(C27 H27 B Cl N Pd), C3'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4844.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026858