Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their Remarkable Thermolysis Reactions†
Zhang, Lei; Zhang, Shu; Xu, Qiang; Sun, Jie; Chen, Jiabi; Organometallics 24 (2005) 933–; doi:10.1021/om040101w

data_4075636
_publ_section_title
;
 Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their
 Remarkable Thermolysis Reactions&#x2020;
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              933
_journal_paper_doi               10.1021/om040101w
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C25 H19 Fe2 N O4'
_chemical_formula_weight         509.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                105.426(19)
_cell_angle_beta                 113.33(2)
_cell_angle_gamma                93.96(2)
_cell_formula_units_Z            4
_cell_length_a                   11.861(13)
_cell_length_b                   13.882(15)
_cell_length_c                   14.882(15)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.464
_cell_measurement_theta_min      4.707
_cell_volume                     2126(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2423
_diffrn_reflns_av_sigmaI/netI    0.3148
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42158
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.2210
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.3061
_reflns_number_gt                2795
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om040101w.cif
_cod_data_source_block           compl-11.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               4075636