Stable, Yet Highly Reactive Nonclassical Iron(II) Polyhydride Pincer Complexes: Z-Selective Dimerization and Hydroboration of Terminal Alkynes.
Gorgas, Nikolaus; Alves, Luis G.; Stöger, Berthold; Martins, Ana M.; Veiros, Luis F.; Kirchner, Karl; Journal of the American Chemical Society 139 (2017) 8130–8133; doi:10.1021/jacs.7b05051

data_4131355
_publ_section_title
;
 Stable, Yet Highly Reactive Nonclassical Iron(II) Polyhydride Pincer
 Complexes: Z-Selective Dimerization and Hydroboration of Terminal
 Alkynes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8130
_journal_page_last               8133
_journal_paper_doi               10.1021/jacs.7b05051
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C25 H52 B Fe N3 O2 P2'
_chemical_formula_weight         555.3
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'Jana2006 Version : 19/08/2016'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.5403(4)
_cell_length_b                   22.3875(5)
_cell_length_c                   28.9019(7)
_cell_measurement_reflns_used    7487
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.55
_cell_volume                     11996.3(5)
_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  0.079
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            60910
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2299
_exptl_crystal_description       plate
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.58
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    442
_refine_ls_number_parameters     657
_refine_ls_number_reflns         14408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.0421
_refine_ls_shift/su_mean         0.0028
_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          0.0414
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                8044
_reflns_number_total             14408
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja7b05051_si_002.cif
_cod_data_source_block           FePNP_HBPin_H
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C25 H52 B1 Fe1 N3 O2 P2'
_cod_database_code               4131355