"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_4347411
_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         '2(C42 H40 B3 Br N6 O2 Ru), 2(C7 H8), C7'
_chemical_formula_sum            'C105 H96 B6 Br2 N12 O4 Ru2'
_chemical_formula_weight         2016.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                96.766(2)
_cell_angle_beta                 94.743(2)
_cell_angle_gamma                94.685(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1544(3)
_cell_length_b                   12.3906(3)
_cell_length_c                   15.7667(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.83
_cell_volume                     2339.81(10)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21699
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.683
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   0.782
_exptl_transmission_factor_min   0.555
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+2.6230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6404
_reflns_number_total             7770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           RuTpybBpinTpybBr
_cod_original_cell_volume        2339.8(1)
_cod_database_code               4347411
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
_shelx_res_checksum              67374
_shelx_hkl_checksum              27592