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_7152030
_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         'C26 H30 Fe O7'
_chemical_formula_sum            'C26 H30 Fe O7'
_chemical_formula_weight         510.35
_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             2010-11-10
_audit_creation_method
;
Olex2 1.1-beta
(compiled 2010.10.26 svn.r1482, GUI svn.r3310)
;
_cell_angle_alpha                102.007(3)
_cell_angle_beta                 106.062(3)
_cell_angle_gamma                110.218(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2155(4)
_cell_length_b                   10.6315(4)
_cell_length_c                   13.0110(5)
_cell_measurement_reflns_used    8656
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      29.4202
_cell_measurement_theta_min      3.3424
_cell_volume                     1199.83(9)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
1 omega -21.00 88.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- 11.6697 77.0000 120.0000 109

2 omega -1.00 90.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- 11.6697 77.0000 -30.0000 91

3 omega -42.00 63.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- -11.8259 77.0000 -150.0000 105

4 omega -32.00 50.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- 11.6697 -90.0000 27.0000 82

5 omega -15.00 88.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- 11.6697 37.0000 -120.0000 103

6 omega -28.00 64.00 1.0000 16.0700
omega____ theta____ kappa____ phi______ frames
- -11.8259 37.0000 120.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0041693000
_diffrn_orient_matrix_UB_12      0.0692293000
_diffrn_orient_matrix_UB_13      0.0056153000
_diffrn_orient_matrix_UB_21      0.0023905000
_diffrn_orient_matrix_UB_22      -0.0079770000
_diffrn_orient_matrix_UB_23      -0.0548568000
_diffrn_orient_matrix_UB_31      -0.0798408000
_diffrn_orient_matrix_UB_32      -0.0290680000
_diffrn_orient_matrix_UB_33      -0.0242712000
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18938
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97760
_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    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0471P)^2^+1.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                4998
_reflns_number_total             5984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05720k.txt
_cod_data_source_block           don1n
_cod_original_cell_volume        1199.83(8)
_cod_database_code               7152030
_chemical_oxdiff_formula         'C26 H30 O7 Fe'
_reflns_odcompleteness_completeness 96.14
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32