Mono- and Dinuclear Neutral and Cationic Iron(II) Compounds Supported by an Amidinato-diolefin Ligand: Characterization and Catalytic Application
Lichtenberg, Crispin; Adelhardt, Mario; Wörle, Michael; Büttner, Torsten; Meyer, Karsten; Grützmacher, Hansjörg; Organometallics 34 (2015) 3079–; doi:10.1021/acs.organomet.5b00395

data_4085919
_publ_section_title
;
 Mono- and Dinuclear Neutral and Cationic Iron(II) Compounds Supported by
 an Amidinato-diolefin Ligand: Characterization and Catalytic Application
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3079
_journal_paper_doi               10.1021/acs.organomet.5b00395
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C49 H51 Fe N2 O3, C24 H20 B, C4 O'
_chemical_formula_sum            'C77 H71 B Fe N2 O4'
_chemical_formula_weight         1155.01
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.315(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1313(18)
_cell_length_b                   13.7839(11)
_cell_length_c                   22.6545(18)
_cell_measurement_temperature    100
_cell_volume                     6104.4(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_laue_measured_fraction_full 0.349
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14120
_diffrn_reflns_point_group_measured_fraction_full 0.349
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        17.999
_diffrn_reflns_theta_max         17.999
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+10.4746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00395_si_003.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 4085916--4085926.cif.'
_cod_database_code               4085919
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C77B) = Uiso(C75A) = Uiso(O4A) = Uiso(C74A) = Uiso(C76A)
Uiso(C77A) = Uiso(C77B) = Uiso(O4A) = Uiso(C74A) = Uiso(C75A) = Uiso(C76A)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) =
Uanis(C1) = Uanis(C2) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) =
Uanis(C4) = Uanis(C3) = Uanis(C5)
Uanis(C67) = Uanis(C66) = Uanis(C65) = Uanis(C64) = Uanis(C63) = Uanis(C62) =
Uanis(C69) = Uanis(C70) = Uanis(C68) = Uanis(C73) = Uanis(C72) = Uanis(C71)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C37) =
Uanis(C36)
Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C17) = Uanis(C18) = Uanis(C27) =
Uanis(C16) = Uanis(C21) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26) =
Uanis(C22) = Uanis(C19) = Uanis(C20)
Uanis(C41) = Uanis(C40) = Uanis(C39) = Uanis(C38)
Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C49)
3. Others
 Sof(C77B)=Sof(C75B)=Sof(C74B)=Sof(C76B)=Sof(O4B)=1-FVAR(1)
 Sof(C75A)=Sof(O4A)=Sof(C74A)=Sof(C76A)=Sof(C77A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C40(H40A,H40B), C47(H47A,H47B), C43(H43A,H43B), C45(H45A,
 H45B), C39(H39A,H39B), C38(H38A,H38B), C46(H46A,H46B), C48(H48A,H48B),
 C44(H44A,H44B), C41(H41A,H41B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C69(H69), C27(H27), C37(H37), C24(H24), C30(H30), C12(H12), C23(H23),
 C57(H57), C11(H11), C72(H72), C58(H58), C25(H25), C10(H10), C19(H19), C26(H26),
  C59(H59), C28(H28), C29(H29), C34(H34), C20(H20), C51(H51), C63(H63),
 C52(H52), C65(H65), C4(H4), C14(H14), C35(H35), C15(H15), C33(H33), C5(H5),
 C36(H36), C53(H53), C55(H55), C70(H70), C64(H64), C8(H8), C60(H60), C9(H9),
 C73(H73), C13(H13), C71(H71), C61(H61), C67(H67), C66(H66), C54(H54)
;
_shelx_res_checksum              38567
_shelx_hkl_checksum              3237
_olex2_submission_special_instructions 'No special instructions were received'