Direct C-C coupling of two Ni-salphen complexes to yield dinickel-disalphen complexes with symmetric and non-symmetric substitution-patterns.
Bugenhagen, B. E. C.; Prosenc, M. H.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7460–7468; doi:10.1039/c5dt04612b

data_7038827
_publ_section_title
;
 Direct C-C coupling of two Ni-salphen complexes to yield
 dinickel-disalphen complexes with symmetric and non-symmetric
 substitution-patterns.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7460
_journal_page_last               7468
_journal_paper_doi               10.1039/c5dt04612b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H33 B N2 Ni O4'
_chemical_formula_sum            'C30 H33 B N2 Ni O4'
_chemical_formula_weight         555.10
_chemical_name_common            tBu-BPin-Salph-Ni
_chemical_name_systematic
;
N-(5-tert-Butylsalicyliden)-N'-(5-pinacolboronylsalicyliden)-phenylendiaminatonickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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2015-03-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   14.1565(3)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_measured_fraction_theta_full 0.9985
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_diffrn_measurement_details
;
  1 omega  -27.00    8.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -      -21.4741  -92.0000  -29.0000 35

  2 omega   79.00  112.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866 -178.0000 -180.0000 33

  3 omega  -15.00   65.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -99.0000 -150.0000 80

  4 omega  -34.00   48.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -38.0000 -120.0000 82

  5 omega   24.00   51.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -99.0000  -90.0000 27

  6 omega  -16.00   31.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866   19.0000   60.0000 47
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0242389000
_diffrn_orient_matrix_UB_13      0.0021511000
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_diffrn_orient_matrix_UB_22      0.0046909000
_diffrn_orient_matrix_UB_23      -0.0548020000
_diffrn_orient_matrix_UB_31      -0.0200282000
_diffrn_orient_matrix_UB_32      0.0451081000
_diffrn_orient_matrix_UB_33      0.0045123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13164
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/n-Pentane'
_exptl_crystal_size_max          0.3042
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
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_refine_ls_number_reflns         4844
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+4.5349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
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_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {86460bff-3e60-49a0-a25a-3082fdd83b44}
_cod_data_source_file            c5dt04612b2.cif
_cod_data_source_block           bb153_thf_pentan
_cod_depositor_comments
'Adding full bibliography for 7038824--7038828.cif.'
_cod_original_cell_volume        2749.28(11)
_cod_database_code               7038827
_chemical_oxdiff_formula         'C30 H33 B1 N2 Ni1 O4'
_chemical_oxdiff_usercomment
'bugenhagen / prosenc / 0.2 0.2 0.06 / red / plate'
_shelxl_version_number           2013-3