The elusive tripodal tris(2-pyridyl)borate ligand: a strongly coordinating tetraarylborate
Chengzhong Cui; Roger A. Lalancette; Frieder Jakle; Chem.Commun. 48 (2012) 6930–; doi:10.1039/c2cc33059h

data_7107952
_publ_section_title
;
 The elusive tripodal tris(2-pyridyl)borate ligand: a strongly
 coordinating tetraarylborate
;
_journal_name_full               Chem.Commun.
_journal_page_first              6930
_journal_paper_doi               10.1039/c2cc33059h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C22 H32 Cl2 Mg2 N2 O3'
_chemical_formula_sum            'C22 H32 Cl2 Mg2 N2 O3'
_chemical_formula_weight         492.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1131(2)
_cell_length_b                   17.1131(2)
_cell_length_c                   18.5626(3)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      4.76
_cell_volume                     5436.21(13)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2706
_diffrn_reflns_theta_full        74.05
_diffrn_reflns_theta_max         74.05
_diffrn_reflns_theta_min         4.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
Disordered solvent (THF) molecules were not determined, but
SQUEEZE found that there were approximately 3.5-4.0 such
disordered solvent molecules per cell, which are located in
channels along the crystallographic c axis.
;
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.07
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+3.3738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.120
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                2550
_reflns_number_total             2706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc33059h.txt
_cod_data_source_block           (pyMgCl)2.(THF)4
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7107952