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_4514112
_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         'C17 H15 Mn N3 O5 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C18 H15 F3 Mn N3 O8 S'
_chemical_formula_weight         545.33
_chemical_name_systematic
'(6,6'-dimethoxy-2,2'-bipyridine)-acetonitrile-tricarbonyl-manganese(I) triflate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.2861(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.19264(16)
_cell_length_b                   11.4621(3)
_cell_length_c                   23.0399(5)
_cell_measurement_reflns_used    20008
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      32.1320
_cell_measurement_theta_min      2.5790
_cell_volume                     2161.84(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      105(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39259
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.858
_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    1.676
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method
'diethyl ether vapor diffusion to acetonitrile solution'
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0327P)^2^+1.1252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5838
_reflns_number_total             6276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b00943_si_002.cif
_cod_data_source_block           jk130
_cod_depositor_comments
'Adding full bibliography for 4514108--4514112.cif.'
_cod_original_cell_volume        2161.82(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4514112
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              91605
_shelx_hkl_checksum              73211