Synthesis of (μ<sup>2</sup>,η<sup>3</sup>-allyl-η<sup>5</sup>-oxapentadienyl)diiron pentacarbonyl complexes, an unusual reaction product from η<sup>4</sup>-(vinylketene)Fe(CO)<sub>3</sub> complexes: structure and electron density distribution analysis.
Resendiz-Lara, Diego A; Rosas-Sánchez, Alfredo; Hashizume, Daisuke; Barquera-Lozada, José E; Toscano, R. Alfredo; López-Cortés, José G; Ortega-Alfaro, M Carmen; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2722–2734; doi:10.1039/d2dt03700a

data_7712205
_publ_section_title
;
 Synthesis of
 (&#x3bc;<sup>2</sup>,&#x3b7;<sup>3</sup>-allyl-&#x3b7;<sup>5</sup>-oxapentadienyl)diiron
 pentacarbonyl complexes, an unusual reaction product from
 &#x3b7;<sup>4</sup>-(vinylketene)Fe(CO)<sub>3</sub> complexes: structure
 and electron density distribution analysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2734
_journal_paper_doi               10.1039/d2dt03700a
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H30 F2 Fe4 O6, 1.5(C6 H6)'
_chemical_formula_sum            'C53 H39 F2 Fe4 O6'
_chemical_formula_weight         1033.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4467(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2892(3)
_cell_length_b                   24.9311(5)
_cell_length_c                   10.3706(2)
_cell_measurement_reflns_used    299306
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      49.132
_cell_measurement_theta_min      1.634
_cell_volume                     4535.20(15)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
Mercury (Macrae et al., 2008)
PLATON (Spek, 2009)
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL-2018/1 (Sheldrick, 2018)
SHELXLE Rev891(Hubschle et al., 2011)
;
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            296793
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.132
_diffrn_reflns_theta_min         1.634
_diffrn_source                   'Fine-focus Rotating Anode'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.96636
_exptl_absorpt_correction_T_min  0.90680
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 N.W. Alcock (1970). Cryst. Computing, p271.
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         45245
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                35327
_reflns_number_total             45245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03700a2.cif
_cod_data_source_block           180115_irondinuclear
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712202--7712205.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7712205
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              67266