Novel meta-benzothiazole and benzimidazole functionalised POCOP-Ni(ii) pincer complexes as efficient catalysts in the production of diarylketones
Castillo-García, Antonio A.; González-Sebastián, Lucero; Lomas-Romero, Leticia; Hernandez-Ortega, Simon; Toscano, Ruben A.; Morales-Morales, David; New Journal of Chemistry 45 (2021) 10204–10216; doi:10.1039/D1NJ01348C

data_7060619
_publ_section_title
;
 Novel meta-benzothiazole and benzimidazole functionalised POCOP-Ni(ii)
 pincer complexes as efficient catalysts in the production of
 diarylketones
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10204
_journal_page_last               10216
_journal_paper_doi               10.1039/D1NJ01348C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C25 H35 Cl N2 Ni O2 P2'
_chemical_formula_sum            'C25 H35 Cl N2 Ni O2 P2'
_chemical_formula_weight         551.65
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1985(11)
_cell_length_b                   15.1991(9)
_cell_length_c                   10.8855(6)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.35
_cell_volume                     2752.6(3)
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_collection       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            68831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.231
_diffrn_reflns_theta_min         2.353
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       hexagonal-plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.2096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5258
_reflns_number_total             7454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01348c2.cif
_cod_data_source_block           complex2a
_cod_depositor_comments
'Adding full bibliography for 7060618--7060619.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060619
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              68177