"Third-Generation"-Type Functional Tris(2-pyridyl)borate Ligands and Their Transition-Metal Complexes.
Jeong, So Yi; Lalancette, Roger A.; Lin, Huina; Lupinska, Patrycja; Shipman, Patrick O.; John, Alexandra; Sheridan, John B.; Jäkle, Frieder; Inorganic chemistry 55 (2016) 3605–3615; doi:10.1021/acs.inorgchem.6b00124

data_4347405
_publ_section_title
;
 &quot;Third-Generation&quot;-Type Functional Tris(2-pyridyl)borate
 Ligands and Their Transition-Metal Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3605
_journal_page_last               3615
_journal_paper_doi               10.1021/acs.inorgchem.6b00124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C21 H17 B I N3'
_chemical_formula_sum            'C21 H17 B I N3'
_chemical_formula_weight         449.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 97.476(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4562(3)
_cell_length_b                   9.2595(2)
_cell_length_c                   17.8090(4)
_cell_measurement_reflns_used    7726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      2.50
_cell_volume                     1873.10(8)
_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 0.956
_diffrn_measured_fraction_theta_max 0.913
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8939
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.680
_diffrn_reflns_theta_min         4.345
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.488
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00107(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+1.7999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3271
_reflns_number_total             3399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           TpybI
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347405
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19033
_shelx_hkl_checksum              87131