An Efficient Nickel Catalyst for the Reduction of Carbon Dioxide with a Borane
Sumit Chakraborty; Jie Zhang; Jeanette A. Krause; Hairong Guan; Journal of the American Chemical Society 132 (2010) 8872–8873; doi:10.1021/ja103982t

data_4102647
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       Hairong.Guan@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Hairong Guan'
_publ_contact_author_phone       '513 556 6377'
_publ_section_title
;
 An Efficient Nickel Catalyst for the Reduction of Carbon Dioxide with a
 Borane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8872
_journal_page_last               8873
_journal_paper_doi               10.1021/ja103982t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C23 H40 Ni O4 P2'
_chemical_formula_sum            'C23 H40 Ni O4 P2'
_chemical_formula_weight         501.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3750(10)
_cell_angle_beta                 97.1240(10)
_cell_angle_gamma                104.4820(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3696(2)
_cell_length_b                   11.8615(3)
_cell_length_c                   13.5708(3)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      3.36
_cell_volume                     1262.74(5)
_computing_cell_refinement       'Bruker SAINT v7.46A'
_computing_data_collection       'Bruker SMART v5.632'
_computing_data_reduction        'Bruker SAINT v7.46A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10790
_diffrn_reflns_theta_full        67.92
_diffrn_reflns_theta_max         67.92
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0584P)^2^+0.8036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                3548
_reflns_number_total             4319
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja103982t_si_002.cif
_cod_data_source_block           2
_cod_database_code               4102647