Unexpected reactivity of a PONNOP 'expanded pincer' ligand.
Scheerder, Arthur R.; Lutz, Martin; Broere, Daniël L J; Chemical communications (Cambridge, England) 56 (2020) 8198–8201; doi:10.1039/d0cc02166k

data_7126473
_publ_section_title
;
 Unexpected reactivity of a PONNOP 'expanded pincer' ligand.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8198
_journal_page_last               8201
_journal_paper_doi               10.1039/d0cc02166k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C20 H32 Br2 N2 Ni O2 P2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C26 H44 Br2 N2 Ni O3.5 P2'
_chemical_formula_weight         721.10
_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   geom
_atom_sites_solution_primary     dual
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_audit_block_doi                 10.5517/ccdc.csd.cc24tn6v
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-17 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.988(3)
_cell_angle_beta                 96.686(4)
_cell_angle_gamma                93.178(3)
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_cell_measurement_reflns_used    10956
_cell_measurement_temperature    250(2)
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_cell_volume                     1573.77(19)
_computing_cell_refinement       Peakref
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.45
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.853
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_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0841P)^2^+0.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4666
_reflns_number_total             7265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02166k2.cif
_cod_data_source_block           l1049a
_cod_depositor_comments
'Adding full bibliography for 7126471--7126473.cif.'
_cod_original_cell_volume        1573.8(2)
_cod_original_formula_sum        'C26 H44 Br2 N2 Ni O3.50 P2'
_cod_database_code               7126473
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27174