Heterolytic Cleavage of Dihydrogen by an Iron(II) PNP Pincer Complex via Metal‒Ligand Cooperation
Bichler, Bernhard; Holzhacker, Christian; Stöger, Berthold; Puchberger, Michael; Veiros, Luis F.; Kirchner, Karl; Organometallics 32 (2013) 4114–; doi:10.1021/om400241x

data_4080939
_publ_section_title
;
 Heterolytic Cleavage of Dihydrogen by an Iron(II) PNP Pincer Complex via
 Metal--Ligand Cooperation
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4114
_journal_paper_doi               10.1021/om400241x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C20 H35 Cl2 Fe N3 O2 P2'
_chemical_formula_weight         538.2
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.517(14)
_cell_angle_beta                 93.27(2)
_cell_angle_gamma                93.48(2)
_cell_formula_units_Z            4
_cell_length_a                   9.330(6)
_cell_length_b                   14.762(9)
_cell_length_c                   18.911(12)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.5
_cell_volume                     2595(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-cycle 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96393
_diffrn_reflns_theta_full        31.44
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.3771
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.90
_refine_ls_goodness_of_fit_ref   2.64
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    294
_refine_ls_number_parameters     576
_refine_ls_number_reflns         17322
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0266
_refine_ls_shift/su_mean         0.0011
_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          0.0513
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                13893
_reflns_number_total             17322
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om400241x_si_001.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C20 H35 Cl2 Fe1 N3 O2 P2'
_cod_database_code               4080939