"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_4347406
_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         'C48 H50 B2 Mg N6 SI2, 5/3(C6 H12)'
_chemical_formula_sum            'C58 H70 B2 Mg N6 Si2'
_chemical_formula_weight         953.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                100.575(4)
_cell_angle_beta                 100.809(4)
_cell_angle_gamma                103.320(4)
_cell_formula_units_Z            3
_cell_length_a                   9.2521(6)
_cell_length_b                   19.3245(13)
_cell_length_c                   24.5948(17)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      2.69
_cell_volume                     4083.2(5)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.836
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28201
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.195
_diffrn_reflns_theta_min         1.882
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+11.8474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9569
_reflns_number_total             12494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           MgTpybSi2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '3(C48 H50 B2 Mg N6 SI2), 5(C6 H12)'
_cod_original_formula_sum        'C174 H210 B6 Mg3 N18 Si6'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2859.93
_cod_database_code               4347406
_shelx_res_checksum              217
_shelx_hkl_checksum              61806