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_7152031
_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         'C21 H22 Fe O7'
_chemical_formula_sum            'C21 H22 Fe O7'
_chemical_formula_weight         442.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4868(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.94866(9)
_cell_length_b                   15.94213(19)
_cell_length_c                   36.7435(5)
_cell_measurement_reflns_used    37708
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.7622
_cell_measurement_theta_min      3.2811
_cell_volume                     4062.78(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., 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 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
1 omega -13.00 24.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 77.0000 60.0000 37

2 omega -7.00 95.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 37.0000 -180.0000 102

3 omega -69.00 -35.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- -19.9198 118.0000 125.0000 34

4 omega -93.00 -19.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- -19.9198 -37.0000 -60.0000 74

5 omega -56.00 46.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 -150.0000 102

6 omega -56.00 46.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 30.0000 102

7 omega -14.00 98.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 77.0000 -90.0000 112

8 omega -56.00 -19.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 120.0000 37

9 omega -73.00 -18.00 1.0000 42.7300
omega____ theta____ kappa____ phi______ frames
- -19.9198 118.0000 -54.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1005813
_diffrn_orient_matrix_UB_12      0.0058535
_diffrn_orient_matrix_UB_13      -0.0012297
_diffrn_orient_matrix_UB_21      0.0114203
_diffrn_orient_matrix_UB_22      -0.043699
_diffrn_orient_matrix_UB_23      -0.0028
_diffrn_orient_matrix_UB_31      -0.0144888
_diffrn_orient_matrix_UB_32      0.0060484
_diffrn_orient_matrix_UB_33      -0.019094
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            80589
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.87741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+3.0055P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                11759
_reflns_number_total             14384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05720k.txt
_cod_data_source_block           DON1H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7152031