A binary catalyst system of a cationic Ru-CNC pincer complex with an alkali metal salt for selective hydroboration of carbon dioxide.
Ng, Chee Koon; Wu, Jie; Hor, T. S. Andy; Luo, He-Kuan; Chemical communications (Cambridge, England) 52 (2016) 11842–11845; doi:10.1039/c6cc06278d

data_7125037
_publ_section_title
;
 A binary catalyst system of a cationic Ru-CNC pincer complex with an
 alkali metal salt for selective hydroboration of carbon dioxide.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11842
_journal_page_last               11845
_journal_paper_doi               10.1039/c6cc06278d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C31 H30 Cl4 F6 N5 O2 P Ru'
_chemical_formula_sum            'C31 H30 Cl4 F6 N5 O2 P Ru'
_chemical_formula_weight         892.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1lnnzw
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   11.1422(3)
_cell_length_c                   38.2172(12)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.262
_cell_volume                     7097.4(4)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2015.5.2'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.262
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7823
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0375P)^2^+25.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5594
_reflns_number_total             7823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06278d2.cif
_cod_data_source_block           f524
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_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              16810