Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II) Complexes: Unimolecular Square-Planar to Square-Planar Rotation around Nickel(II).
Celaje, Jeff A.; Pennington-Boggio, Megan K; Flaig, Robinson W.; Richmond, Michael G.; Williams, Travis J.; Organometallics 33 (2014) 2019–2026; doi:10.1021/om500173j

data_4082950
_publ_section_title
;
 Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II)
 Complexes: Unimolecular Square-Planar to Square-Planar Rotation around
 Nickel(II).
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2019
_journal_page_last               2026
_journal_paper_doi               10.1021/om500173j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C17 H21 B N2 Ni O2'
_chemical_formula_sum            'C17 H21 B N2 Ni O2'
_chemical_formula_weight         354.88
_chemical_name_common            '[(2-py)2BMe2)Ni(acac]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.4140(10)
_cell_angle_beta                 92.5660(10)
_cell_angle_gamma                109.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3097(3)
_cell_length_b                   8.1424(4)
_cell_length_c                   14.9208(7)
_cell_measurement_temperature    100(2)
_cell_volume                     826.96(7)
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXTL XL 2013/4 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker AXS)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.273
_diffrn_reflns_theta_min         1.379
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       'not measured'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.727
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.274
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.4259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4926
_reflns_number_total             5063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500173j_si_003.cif
_cod_data_source_block           mo_mpb2270_0m
_cod_depositor_comments
;Adding full bibliography for 4082950--4082951.cif.

 Adding full bibliography for 4082950--4082951.cif.
;
_cod_database_code               4082950
_shelxl_version_number           2013-3
_shelx_res_checksum              22088
_shelx_hkl_checksum              5954