Highly efficient reduction of carbon dioxide with a borane catalyzed by bis(phosphinite) pincer ligated palladium thiolate complexes.
Ma, Qiang-Qiang; Liu, Ting; Li, Shujun; Zhang, Jie; Chen, Xuenian; Guan, Hairong; Chemical communications (Cambridge, England) 52 (2016) 14262–14265; doi:10.1039/c6cc07987c

data_7125259
_publ_section_title
;
 Highly efficient reduction of carbon dioxide with a borane catalyzed by
 bis(phosphinite) pincer ligated palladium thiolate complexes.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14262
_journal_page_last               14265
_journal_paper_doi               10.1039/c6cc07987c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C28 H44 O2 P2 Pd S'
_chemical_formula_weight         613.03
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.1791(12)
_cell_angle_beta                 79.8629(14)
_cell_angle_gamma                73.9166(13)
_cell_formula_units_Z            2
_cell_length_a                   8.6167(9)
_cell_length_b                   11.5992(12)
_cell_length_c                   16.4263(17)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.44
_cell_volume                     1526.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12344
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.281
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             640.0
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0776
_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^)+(0.0517P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4867
_reflns_number_total             7086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07987c3.cif
_cod_data_source_block           3_0m
_cod_database_code               7125259
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2368