Reactivity of acyclic (pentadienyl)iron(1+) cations: Synthetic studies directed toward the frondosins.
Lee, Do W.; Pandey, Rajesh K.; Lindeman, Sergey; Donaldson, William A.; Organic & biomolecular chemistry 9 (2011) 7742–7747; doi:10.1039/c1ob05720k

data_7152028
_publ_section_title
;
 Reactivity of acyclic (pentadienyl)iron(1+) cations: Synthetic studies
 directed toward the frondosins.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7742
_journal_page_last               7747
_journal_paper_doi               10.1039/c1ob05720k
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C24 H26 Fe O7'
_chemical_formula_sum            'C24 H26 Fe O7'
_chemical_formula_weight         482.30
_chemical_name_systematic
;
?
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-27
_audit_creation_method
;
Olex2 1.1-beta
(compiled 2010.10.26 svn.r1482, GUI svn.r3310)
;
_cell_angle_alpha                100.953(2)
_cell_angle_beta                 106.792(3)
_cell_angle_gamma                110.272(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1269(4)
_cell_length_b                   10.2163(3)
_cell_length_c                   12.6671(3)
_cell_measurement_reflns_used    8687
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      29.3959
_cell_measurement_theta_min      3.4062
_cell_volume                     1113.84(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
1 omega -10.00 86.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 11.7214 37.0000 -60.0000 96

2 omega -22.00 82.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 11.7214 77.0000 30.0000 104

3 omega -55.00 45.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 11.7214 -77.0000 150.0000 100

4 omega -67.00 45.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 11.7214 -77.0000 -60.0000 112

5 omega -28.00 64.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- -11.8777 37.0000 30.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0484698000
_diffrn_orient_matrix_UB_12      0.0702760000
_diffrn_orient_matrix_UB_13      0.0013289000
_diffrn_orient_matrix_UB_21      0.0607971000
_diffrn_orient_matrix_UB_22      -0.0214418000
_diffrn_orient_matrix_UB_23      0.0080765000
_diffrn_orient_matrix_UB_31      -0.0223732000
_diffrn_orient_matrix_UB_32      -0.0267898000
_diffrn_orient_matrix_UB_33      -0.0612585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15144
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.6228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                4755
_reflns_number_total             5448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05720k.txt
_cod_data_source_block           don1l
_cod_original_cell_volume        1113.83(6)
_cod_database_code               7152028
_chemical_oxdiff_formula         'Fe C24 H26 O7'
_reflns_odcompleteness_completeness 95.11
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32