Cleavage of an aryl carbon-nitrogen bond of a phosphazido iron(II) complex promoted by hydride metathesis.
Ogawa, Takahiko; Suzuki, Tatsuya; Hein, Nicholas M.; Pick, Fraser S.; Fryzuk, Michael D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 54–57; doi:10.1039/c4dt03136a

data_7033017
_publ_section_title
;
 Cleavage of an aryl carbon-nitrogen bond of a phosphazido iron(II)
 complex promoted by hydride metathesis.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1039/c4dt03136a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C23 H37 Fe N2 P'
_chemical_formula_sum            'C23 H37 Fe N2 P'
_chemical_formula_weight         428.36
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                69.55(2)
_cell_angle_beta                 87.64(3)
_cell_angle_gamma                80.07(3)
_cell_formula_units_Z            2
_cell_length_a                   8.526(3)
_cell_length_b                   11.951(3)
_cell_length_c                   12.272(4)
_cell_measurement_temperature    90
_cell_volume                     1153.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.084
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  .7460
_exptl_absorpt_correction_T_min  .6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             6724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03136a2.cif
_cod_data_source_block           mf933
_cod_depositor_comments
'Adding full bibliography for 7033017--7033020.cif.'
_cod_original_cell_volume        1153.8(6)
_cod_database_code               7033017
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H13(0.022) H12(0.025) H11(0.024) H15(0.023) H17A(0.044)
 H17B(0.044) H17C(0.044) H16A(0.035) H16B(0.035) H16C(0.035) H8(0.026)
 H10A(0.06) H10B(0.06) H10C(0.06) H9A(0.049) H9B(0.049) H9C(0.049) H5A(0.023)
 H5B(0.023) H4A(0.027) H4B(0.027) H3A(0.025) H3B(0.025) H18(0.025) H19A(0.056)
 H19B(0.056) H19C(0.056) H20A(0.056) H20B(0.056) H20C(0.056) H21(0.031)
 H22A(0.05) H22B(0.05) H22C(0.05) H23A(0.062) H23B(0.062) H23C(0.062)
 Fixed X: H13(0.252) H12(0.1358) H11(-0.0941) H15(0.093801) H17A(0.3535)
 H17B(0.3857) H17C(0.254) H16A(0.298901) H16B(0.1664) H16C(0.3315) H8(-
 0.295601) H10A(-0.318199) H10B(-0.1401) H10C(-0.181499) H9A(-0.4891) H9B(-
 0.361799) H9C(-0.4221) H5A(-0.354199) H5B(-0.1929) H4A(-0.4477) H4B(-0.2731)
 H3A(-0.3652) H3B(-0.484099) H18(-0.0432) H19A(0.135301) H19B(0.153101)
 H19C(0.0598) H20A(-0.257401) H20B(-0.184) H20C(-0.0901) H21(-0.436399) H22A(-
 0.4951) H22B(-0.569) H22C(-0.408199) H23A(-0.2702) H23B(-0.2703) H23C(-
 0.431299)
 Fixed Y: H13(0.3397) H12(0.2535) H11(0.1707) H15(0.3822) H17A(0.2962)
 H17B(0.2291) H17C(0.192901) H16A(0.497399) H16B(0.5297) H16C(0.4438)
 H8(0.156301) H10A(-0.0284) H10B(-0.029601) H10C(-0.0086) H9A(0.163701)
 H9B(0.1925) H9C(0.2888) H5A(0.406599) H5B(0.463301) H4A(0.561901) H4B(0.5677)
 H3A(0.4674) H3B(0.406899) H18(0.2089) H19A(0.221601) H19B(0.3184)
 H19C(0.361201) H20A(0.367701) H20B(0.4519) H20C(0.4088) H21(0.2627)
 H22A(0.1724) H22B(0.108001) H22C(0.0429) H23A(0.1444) H23B(0.0255) H23C(0.0906)
 Fixed Z: H13(-0.0121) H12(-0.1251) H11(-0.062901) H15(0.246099)
 H17A(0.325801) H17B(0.232699) H17C(0.3296) H16A(0.1773) H16B(0.077399)
 H16C(0.0743) H8(0.2039) H10A(0.1805) H10B(0.218101) H10C(0.0856) H9A(0.067201)
 H9B(-0.0341) H9C(0.028501) H5A(0.164901) H5B(0.1491) H4A(0.2299) H4B(0.2709)
 H3A(0.4502) H3B(0.3976) H18(0.7038) H19A(0.5496) H19B(0.609301) H19C(0.4872)
 H20A(0.6897) H20B(0.5742) H20C(0.6961) H21(0.627301) H22A(0.4931) H22B(0.6167)
 H22C(0.5772) H23A(0.7931) H23B(0.761301) H23C(0.8006)
;
_olex2_submission_special_instructions 'No special instructions were received'