Novel and facile procedure for the synthesis of Ni(II) and Pd(II) PSCOP pincer complexes. Evaluation of their catalytic activity on C-S, C-Se and C-C cross coupling reactions
Valderrama-García, Bianca X.; Rufino-Felipe, Ernesto; Valdés, Hugo; Hernandez-Ortega, Simón; Aguilar-Castillo, Bethsy Adriana; Morales-Morales, David; Inorganica Chimica Acta 502 (2020) 119283–; doi:10.1016/j.ica.2019.119283

data_1565462
_publ_section_title
;
 Novel and facile procedure for the synthesis of Ni(II) and Pd(II) PSCOP
 pincer complexes. Evaluation of their catalytic activity on C-S, C-Se and
 C-C cross coupling reactions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119283
_journal_paper_doi               10.1016/j.ica.2019.119283
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C18 H31 Cl O P2 Pd S'
_chemical_formula_sum            'C18 H31 Cl O P2 Pd S'
_chemical_formula_weight         499.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.505(2)
_cell_angle_beta                 99.254(2)
_cell_angle_gamma                89.829(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1369(10)
_cell_length_b                   10.8673(13)
_cell_length_c                   13.3669(16)
_cell_measurement_reflns_used    1667
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.25
_cell_volume                     1150.2(2)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4199
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.745213
_exptl_absorpt_correction_T_min  0.602012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3635
_reflns_number_total             4199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119283.cif
_cod_data_source_block           131MMD10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565462