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_4089201
_publ_section_title
;
 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_absolute_configuration unk
_chemical_formula_moiety         'C38 H45 Fe N P2'
_chemical_formula_sum            'C38 H45 Fe N P2'
_chemical_formula_weight         633.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2n 2a'
_space_group_name_H-M_alt        'P 21 c n'
_symmetry_Int_Tables_number      33
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1047(7)
_cell_length_b                   16.3099(11)
_cell_length_c                   19.7871(14)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.430
_cell_measurement_theta_min      2.585
_cell_volume                     3261.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23135
_diffrn_reflns_theta_full        24.9975
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.586
_exptl_crystal_density_diffrn    1.2904
_exptl_crystal_description       block
_exptl_crystal_F_000             1346.6285
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.2513
_refine_diff_density_min         -0.1942
_refine_diff_density_rms         0.0406
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             7.8794
_refine_ls_goodness_of_fit_ref   1.0315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0315
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                5455
_reflns_number_total             5728
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            om6b00907_si_002.cif
_cod_data_source_block           1H
_cod_original_sg_symbol_Hall     ' P 2c -2n (z,y,-x)'
_cod_database_code               4089201
_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:
 C19(H19), C20(H20), C31(H31), C28(H28), C27(H27), C34(H34), C18(H18),
 C30(H30), C14(H14), C26(H26), C13(H13), C12(H12), C24(H24), C33(H33), C16(H16),
  C25(H25), C21(H21), C15(H15), C32(H32), C22(H22)
2.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C8(H8a,H8b,H8c), C37(H37a,H37b,H37c), C7(H7a,H7b,H7c),
 C38(H38a,H38b,H38c), C6(H6a,H6b,H6c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c)
;
_olex2_submission_special_instructions 'No special instructions were received'