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_4131354
_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            'C19 H42 B Fe N3 P2'
_chemical_formula_weight         441.2
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'Jana2006 Version : 19/11/2014'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1208(3)
_cell_length_b                   11.3351(3)
_cell_length_c                   18.5681(5)
_cell_measurement_reflns_used    8015
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.6
_cell_volume                     2340.61(11)
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24928
_diffrn_reflns_theta_full        32.65
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details
'  3800 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.013(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    148
_refine_ls_number_parameters     256
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.0118
_refine_ls_shift/su_mean         0.0015
_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          0.0273
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                7254
_reflns_number_total             8548
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja7b05051_si_002.cif
_cod_data_source_block           FePNP_BH4_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        'C19 H42 B1 Fe1 N3 P2'
_cod_database_code               4131354