Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide
Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R.; ACS Catalysis 7 (2017) 3864–; doi:10.1021/acscatal.7b00943

data_4514111
_publ_section_title
;
 Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and
 Formamide
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              3864
_journal_paper_doi               10.1021/acscatal.7b00943
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C15 H11 Mn N3 O5 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C16 H11 F3 Mn N3 O8 S'
_chemical_formula_weight         517.28
_chemical_name_systematic
'(6,6'-dihydroxy-2,2'-bipyridine)-acetonitrile-tricarbonyl-manganese(I) triflate'
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                84.4838(18)
_cell_angle_beta                 86.3815(18)
_cell_angle_gamma                83.4002(17)
_cell_formula_units_Z            4
_cell_length_a                   8.91210(19)
_cell_length_b                   12.7125(3)
_cell_length_c                   17.6682(4)
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.0060
_cell_measurement_theta_min      2.8410
_cell_volume                     1976.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.931
_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       -23
_diffrn_reflns_number            25832
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.895
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_recrystallization_method
'diethyl ether vapor diffusion to acetonitrile solution'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.973
_exptl_transmission_factor_min   0.912
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0305P)^2^+0.8393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7811
_reflns_number_total             8797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b00943_si_002.cif
_cod_data_source_block           jk070
_cod_depositor_comments
'Adding full bibliography for 4514108--4514112.cif.'
_cod_original_cell_volume        1976.50(7)
_cod_database_code               4514111
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              50938
_shelx_hkl_checksum              9610