Efficient and Mild Carbon Dioxide Hydrogenation to Formate Catalyzed by Fe(II) Hydrido Carbonyl Complexes Bearing 2,6-(Diaminopyridyl)diphosphine Pincer Ligands
Bertini, Federica; Gorgas, Nikolaus; Stöger, Berthold; Peruzzini, Maurizio; Veiros, Luis F.; Kirchner, Karl; Gonsalvi, Luca; ACS Catalysis  (2016) 2889–; doi:10.1021/acscatal.6b00416

data_4513862
_publ_section_title
;
 Efficient and Mild Carbon Dioxide Hydrogenation to Formate Catalyzed by
 Fe(II) Hydrido Carbonyl Complexes Bearing 2,6-(Diaminopyridyl)diphosphine
 Pincer Ligands
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2889
_journal_paper_doi               10.1021/acscatal.6b00416
_journal_year                    2016
_chemical_formula_moiety         'C21 H39 Fe1 N3 O3 P2'
_chemical_formula_sum            'C21 H39 Fe N3 O3 P2'
_chemical_formula_weight         499.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_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'
_audit_creation_method           'Jana2006 Version : 26/11/2015'
_cell_angle_alpha                90
_cell_angle_beta                 96.634(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1403(15)
_cell_length_b                   23.600(3)
_cell_length_c                   14.0883(16)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     5000.2(10)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41081
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.3267
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    304
_refine_ls_number_parameters     549
_refine_ls_number_reflns         14613
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0335
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                9269
_reflns_number_total             14613
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cs6b00416_si_002.cif
_cod_data_source_block           Fe_PNP_H_CO_HCOO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        5000.2(9)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C21 H39 Fe1 N3 O3 P2'
_cod_database_code               4513862