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_4336577
_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_moiety
;       
C20 H23 Cl Co N2 O2, F6 P, C H4 O, H2 O 
;
_chemical_formula_sum            'C21 H29 Cl Co F6 N2 O4 P'
_chemical_formula_weight         612.81
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.5230(10)
_cell_angle_beta                 77.7800(10)
_cell_angle_gamma                76.229(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8816(3)
_cell_length_b                   11.8745(4)
_cell_length_c                   15.4519(4)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.69
_cell_volume                     1286.09(7)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33558
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
      SADABS Version 2007/2 (Sheldrick, Bruker AXS Inc.) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                6018
_reflns_number_total             7418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401707u_si_002_1.cif
_cod_data_source_block           '[1-Cl](PF6)A'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4336577