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_4088559
_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         'C40 H40 Fe P2, 0.5(H2 O)'
_chemical_formula_sum            'C40 H41 Fe O0.5 P2'
_chemical_formula_weight         647.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                93.2560(10)
_cell_angle_beta                 103.9900(10)
_cell_angle_gamma                103.2380(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0278(16)
_cell_length_b                   17.514(3)
_cell_length_c                   18.390(3)
_cell_measurement_reflns_used    7106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.709
_cell_measurement_theta_min      2.511
_cell_volume                     3331.2(9)
_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      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39178
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.509
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       rod
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+2.1911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10493
_reflns_number_total             15111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00179_si_002.cif
_cod_data_source_block           2H
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H82 Fe2 O P4'
_cod_original_formula_weight         1295.04
_cod_original_formula_moiety         '2(C40 H40 Fe P2), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               4088559
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Fe(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 Fe2(H), Fe1(HA), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C53(H53), C51(H51), C62(H62), C61(H61), C60(H60), C69(H69),
 C50(H50), C56(H56), C63(H63), C45(H45), C44(H44), C68(H68), C64(H64), C57(H57),
  C66(H66), C54(H54), C48(H48), C55(H55), C46(H46), C58(H58), C67(H67),
 C70(H70), C47(H47), C22(H22), C21(H21), C20(H20), C23(H23), C6(H6), C11(H11),
 C5(H5), C12(H12), C17(H17), C29(H29), C7(H7), C16(H16), C13(H13), C4(H4),
 C26(H26), C27(H27), C8(H8), C28(H28), C18(H18), C10(H10), C30(H30), C24(H24),
 C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'