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_7038825
_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         'C34 H41 B N2 Ni O4'
_chemical_formula_sum            'C34 H41 B N2 Ni O4'
_chemical_formula_weight         611.21
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.46870(10)
_cell_length_b                   24.9127(2)
_cell_length_c                   17.5423(2)
_cell_measurement_reflns_used    16107
_cell_measurement_temperature    100.1(10)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.325
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.1(10)
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_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            105742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         1.421
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
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_exptl_absorpt_correction_type   multi-scan
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;
SADABS-2013/2 (Bruker,2013) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8961.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
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_exptl_crystal_size_max          0.268
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_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15108
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0398P)^2^+4.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11096
_reflns_number_total             15108
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {79b186f7-5d37-449c-a2de-f7c74bd86d74}
_cod_data_source_file            c5dt04612b2.cif
_cod_data_source_block           ditbu-pinacolboran-ni_bb118
_cod_depositor_comments
'Adding full bibliography for 7038824--7038828.cif.'
_cod_database_code               7038825
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