Ruthenium-catalyzed reduction of carbon dioxide to formaldehyde.
Bontemps, Sébastien; Vendier, Laure; Sabo-Etienne, Sylviane; Journal of the American Chemical Society 136 (2014) 4419–4425; doi:10.1021/ja500708w

data_4121468
_publ_section_title
;
 Ruthenium-catalyzed reduction of carbon dioxide to formaldehyde.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4419
_journal_page_last               4425
_journal_paper_doi               10.1021/ja500708w
_journal_volume                  136
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H56 O3 P2 Ru'
_chemical_formula_sum            'C32 H56 O3 P2 Ru'
_chemical_formula_weight         651.78
_space_group_IT_number           2
_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   geom
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_audit_creation_date             2013-09-24T15:54:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.580(4)
_cell_angle_beta                 99.537(5)
_cell_angle_gamma                106.924(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1800(6)
_cell_length_b                   11.3320(6)
_cell_length_c                   14.4430(8)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.2367
_cell_measurement_wavelength     0.71073
_cell_volume                     1564.26(16)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0358744
_diffrn_orient_matrix_UB_12      0.0064679
_diffrn_orient_matrix_UB_13      0.0472765
_diffrn_orient_matrix_UB_21      -0.0426278
_diffrn_orient_matrix_UB_22      0.0345563
_diffrn_orient_matrix_UB_23      0.0140519
_diffrn_orient_matrix_UB_31      -0.0489049
_diffrn_orient_matrix_UB_32      -0.0555873
_diffrn_orient_matrix_UB_33      0.0083548
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_number            25091
_diffrn_reflns_theta_full        26.37
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_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+4.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5657
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500708w_si_002.cif
_cod_data_source_block           2CyP
_cod_original_cell_volume        1564.26(15)
_cod_database_code               4121468