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_4080938
_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            'C19 H34 F6 Fe N3 O2 P2 Sb'
_chemical_formula_weight         690
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8864(5)
_cell_length_b                   14.8347(7)
_cell_length_c                   16.8177(8)
_cell_measurement_reflns_used    29637
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.5
_cell_volume                     2708.5(2)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.85
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65235
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.6917
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.42
_refine_ls_goodness_of_fit_ref   2.87
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    132
_refine_ls_number_parameters     316
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0180
_refine_ls_shift/su_mean         0.0013
_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          0.0609
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                6349
_reflns_number_total             9061
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om400241x_si_001.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10

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_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C19 H34 F6 Fe1 N3 O2 P2 Sb1'
_cod_database_code               4080938