Hydroboration of CO2 catalyzed by bis(phosphinite) pincer ligated nickel thiolate complexes.
Liu, Ting; Meng, Wenjuan; Ma, Qiang-Qiang; Zhang, Jie; Li, Huizhen; Li, Shujun; Zhao, Qianyi; Chen, Xuenian; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4504–4509; doi:10.1039/c7dt00490g

data_7042444
_publ_section_title
;
 Hydroboration of CO2 catalyzed by bis(phosphinite) pincer ligated nickel
 thiolate complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4504
_journal_page_last               4509
_journal_paper_doi               10.1039/c7dt00490g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C25 H38 Ni O2 P2 S'
_chemical_formula_weight         523.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.829(2)
_cell_angle_beta                 91.1728(19)
_cell_angle_gamma                91.620(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4676(7)
_cell_length_b                   12.7321(7)
_cell_length_c                   16.5948(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.8540
_cell_measurement_theta_min      2.2619
_cell_volume                     2607.9(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2015)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            123122
_diffrn_reflns_theta_full        34.44
_diffrn_reflns_theta_max         34.44
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         21852
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0297P)^2^+1.3150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                13491
_reflns_number_total             21852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00490g2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7042438--7042444.cif.'
_cod_database_code               7042444
_shelx_res_checksum              16651