Synthesis and Structures of Mesitylgallylene-Bridged Diiron Complexes [Cp‘Fe(CO)]2(μ-CO)(μ-GaMes) (Cp‘ = η-C5Me5, η-C5H5; Mes = 2,4,6-Trimethylphenyl) and Kinetic Study of the Cis−Trans Isomerization of [(η-C5H5)Fe(CO)]2(μ-CO)(μ-GaMes)
Yamaguchi, Takeshi; Ueno, Keiji; Ogino, Hiroshi; Organometallics 20 (2001) 501–; doi:10.1021/om000675a

data_4077204
_publ_section_title
;
 Synthesis and Structures of Mesitylgallylene-Bridged Diiron Complexes
 [Cp&#x2018;Fe(CO)]2(\m-CO)(\m-GaMes) (Cp&#x2018; = \h-C5Me5, \h-C5H5; Mes
 = 2,4,6-Trimethylphenyl) and Kinetic Study of the Cis&#x2212;Trans
 Isomerization of [(\h-C5H5)Fe(CO)]2(\m-CO)(\m-GaMes)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              501
_journal_paper_doi               10.1021/om000675a
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         '[(C5 (C H3)5) Fe (C O)2]2 (Ga C9 H11)'
_chemical_formula_sum            'C33 H41 Fe2 Ga O4'
_chemical_formula_weight         683.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.484(8)
_cell_length_b                   14.484(8)
_cell_length_c                   31.703(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.70
_cell_measurement_theta_min      10.02
_cell_volume                     6651(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.492
_diffrn_measured_fraction_theta_max 0.492
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.2084
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            4130
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.444
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8797
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2371
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.503
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                1367
_reflns_number_total             3832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000675a.cif
_cod_data_source_block           '[(C5Me5)Fe(CO)2]2(GaMes)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4077204