Cp*Co(III) Catalysts with Proton-Responsive Ligands for Carbon Dioxide Hydrogenation in Aqueous Media
Yosra M. Badiei; Wan-Hui Wang; Jonathan F. Hull; David J. Szalda; James T. Muckerman; Yuichiro Himeda; Etsuko Fujita; Inorganic Chemistry 52 (2013) 12576–12586; doi:10.1021/ic401707u

data_4336580
_publ_section_title
;
 Cp*Co(III) Catalysts with Proton-Responsive Ligands for Carbon Dioxide
 Hydrogenation in Aqueous Media
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12576
_journal_page_last               12586
_journal_paper_doi               10.1021/ic401707u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C44 H48.67 Co1.33 F12 N8 O13.33 P2'
_chemical_formula_weight         1271.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   35.0530(7)
_cell_length_b                   35.0530(7)
_cell_length_c                   21.4741(8)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.32
_cell_volume                     22850.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67988
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
      SADABS Version 2007/2 (Sheldrick, Bruker AXS Inc.) 
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             11688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         13308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                6895
_reflns_number_total             13308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401707u_si_002_4.cif
_cod_data_source_block           1d
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4336580