Arrested α-hydride migration activates a phosphido ligand for C-H insertion.
Hickey, Anne K.; Muñoz, Salvador B; Lutz, Sean A.; Pink, Maren; Chen, Chun-Hsing; Smith, Jeremy M.; Chemical communications (Cambridge, England) 53 (2016) 412–415; doi:10.1039/c6cc07864h

data_7119196
_publ_section_title
;
 Arrested \a-hydride migration activates a phosphido ligand for C-H
 insertion.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              412
_journal_page_last               415
_journal_paper_doi               10.1039/c6cc07864h
_journal_volume                  53
_journal_year                    2016
_chemical_formula_moiety         'C58.25 H82.50 B1 Fe1 N6 P1'
_chemical_formula_sum            'C58.25 H82.5 B Fe N6 P'
_chemical_formula_weight         964.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-05-04
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5900(4)
_cell_length_b                   26.1279(9)
_cell_length_c                   40.2762(14)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     11141.4(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.128
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            65100
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         1.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4160.000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9403
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         19582
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.0476302
_refine_ls_shift/su_mean         0.0010083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ +32.80P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2441
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2439
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                9895
_reflns_number_total             19673
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1792
_oxford_refine_ls_scale          0.064080(15)
_oxford_reflns_number_all        19585
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_16030_0ma in P2(1)/n'
_cod_data_source_file            c6cc07864h7.cif
_cod_data_source_block           16030
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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        11141.4(4)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C58.25 H82.50 B1 Fe1 N6 P1'
_cod_database_code               7119196