Solvent Effects on Hydride Transfer from Cp*(P-P)FeH to BNA+ Cation
Zhang, Fanjun; Xu, Xin; Zhao, Yingjie; Jia, Jiong; Tung, Chen-Ho; Wang, Wenguang; Organometallics 36 (2017) 1238–; doi:10.1021/acs.organomet.6b00907

data_4089204
_publ_section_title
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 Solvent Effects on Hydride Transfer from Cp*(P-P)FeH to BNA+ Cation
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1238
_journal_paper_doi               10.1021/acs.organomet.6b00907
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C38 H44 Cl Fe N P2, C24 H20 B'
_chemical_formula_sum            'C62 H64 B Cl Fe N P2'
_chemical_formula_weight         987.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.098(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.278(19)
_cell_length_b                   16.013(18)
_cell_length_c                   22.44(3)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.575
_cell_volume                     5620(12)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1714
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_number            9788
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.602
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.6801.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       stick
_exptl_crystal_F_000             2084
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5061
_reflns_number_total             9761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00907_si_002.cif
_cod_data_source_block           (1Cl)BPh4
_cod_original_cell_volume        5620(11)
_cod_database_code               4089204
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C35(H35), C36(H36), C18(H18), C52(H52), C24(H24), C56(H56),
 C55(H55), C19(H19), C48(H48), C49(H49), C37(H37), C44(H44), C47(H47), C59(H59),
  C31(H31), C50(H50), C43(H43), C25(H25), C54(H54), C42(H42), C16(H16),
 C20(H20), C58(H58), C60(H60), C34(H34), C53(H53), C41(H41), C62(H62), C26(H26),
  C23(H23), C28(H28), C38(H38), C30(H30), C32(H32), C40(H40), C29(H29),
 C61(H61), C22(H22), C17(H17)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'