Hydride Transfer from Iron(II) Hydride Compounds to NAD(P)+ Analogues
Zhang, Fanjun; Jia, Jiong; Dong, Shuli; Wang, Wenguang; Tung, Chen-Ho; Organometallics 35 (2016) 1151–; doi:10.1021/acs.organomet.6b00179

data_4088561
_publ_section_title
;
 Hydride Transfer from Iron(II) Hydride Compounds to NAD(P)+ Analogues
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1151
_journal_paper_doi               10.1021/acs.organomet.6b00179
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C36 H64 Fe P2'
_chemical_formula_sum            'C36 H64 Fe P2'
_chemical_formula_weight         614.70
_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_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                99.1226(13)
_cell_angle_beta                 100.2121(12)
_cell_angle_gamma                98.7086(12)
_cell_formula_units_Z            2
_cell_length_a                   8.8911(2)
_cell_length_b                   10.5130(3)
_cell_length_c                   18.9627(5)
_cell_measurement_reflns_used    7236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.576
_cell_measurement_theta_min      2.817
_cell_volume                     1692.69(8)
_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 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29401
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.561
_exptl_crystal_density_diffrn    1.2060
_exptl_crystal_description       block
_exptl_crystal_F_000             673.2996
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.5092
_refine_diff_density_min         -0.6048
_refine_diff_density_rms         0.1137
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             10.2013
_refine_ls_goodness_of_fit_ref   0.9832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    94
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9832
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4967
_reflns_number_total             5968
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            om6b00179_si_002.cif
_cod_data_source_block           4H
_cod_database_code               4088561
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C25(H25), C19(H19), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b), C32(H32a,
 H32b), C30(H30a,H30b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b),
 C29(H29a,H29b), C11(H11a,H11b), C12(H12a,H12b), C21(H21a,H21b), C22(H22a,H22b),
  C23(H23a,H23b), C24(H24a,H24b), C20(H20a,H20b), C15(H15a,H15b), C14(H14a,
 H14b), C18(H18a,H18b), C17(H17a,H17b), C16(H16a,H16b)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C9(H9a,H9b,H9c), C7(H7a,H7b,H7c),
 C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'