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_7152027
_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         'C19 H18 Cl2 Fe O7'
_chemical_formula_sum            'C19 H18 Cl2 Fe O7'
_chemical_formula_weight         485.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.442(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.3355(8)
_cell_length_b                   7.26159(18)
_cell_length_c                   18.3813(5)
_cell_measurement_reflns_used    18084
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4785
_cell_measurement_theta_min      3.3742
_cell_volume                     3982.05(18)
_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
;
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
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 0.918
_diffrn_measurement_details
;
1 omega -62.00 38.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 11.5134 -37.0000 -180.0000 100

2 omega -15.00 78.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 11.5134 37.0000 0.0000 93

3 omega 4.00 53.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 11.5134 -105.0000 65.0000 49

4 omega 5.00 46.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 11.5134 77.0000 150.0000 41

5 omega -15.00 31.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -11.6697 -105.0000 65.0000 46

6 omega -67.00 45.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 11.5134 -77.0000 0.0000 112

7 omega -57.00 -7.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -11.6697 105.0000 114.0000 50

8 omega -28.00 -3.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -11.6697 37.0000 -60.0000 25

9 omega -15.00 34.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -11.6697 -105.0000 -166.0000 49
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0034341
_diffrn_orient_matrix_UB_12      0.0881552
_diffrn_orient_matrix_UB_13      0.0167377
_diffrn_orient_matrix_UB_21      -0.0096502
_diffrn_orient_matrix_UB_22      0.0418615
_diffrn_orient_matrix_UB_23      -0.0340292
_diffrn_orient_matrix_UB_31      -0.0214483
_diffrn_orient_matrix_UB_32      -0.0046461
_diffrn_orient_matrix_UB_33      0.0100937
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28525
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.81463
_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    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0314P)^2^+3.1597P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                4490
_reflns_number_total             5113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05720k.txt
_cod_data_source_block           DON1K
_cod_original_cell_volume        3982.06(18)
_cod_database_code               7152027