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_4088554
_publ_section_title
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 Hydride Transfer from Iron(II) Hydride Compounds to NAD(P)+ Analogues
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_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         'C38 Fe N P2, 2(C Cl2), F6 P'
_chemical_formula_sum            'C40 Cl4 F6 Fe N P3'
_chemical_formula_weight         899.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2015-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.523(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4633(8)
_cell_length_b                   16.8758(9)
_cell_length_c                   23.0794(11)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.023
_cell_measurement_theta_min      2.575
_cell_volume                     4389.7(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)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21770
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.747
_exptl_crystal_density_diffrn    1.3602
_exptl_crystal_description       block
_exptl_crystal_F_000             1765.8780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.7755
_refine_diff_density_min         -1.7812
_refine_diff_density_rms         0.1672
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             7.9088
_refine_ls_goodness_of_fit_ref   1.0800
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.0756
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.0417
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1720P)^2^+14.3188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.3078
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -10
_reflns_number_gt                5278
_reflns_number_total             7740
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            om6b00179_si_002.cif
_cod_data_source_block           '[1(NCMe)]PF6'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               4088554
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
F1 \\sim F2: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Cl1a \\sim Cl26 \\sim Cl27: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Cl0A \\sim Cl1a \\sim Cl26 \\sim Cl27 \\sim C40: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
2. Others
 Fixed Sof: Cl0A(0.5) Cl1a(0.5) Cl26(0.5) Cl27(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'