Reactions of Doubly SiMe2-Bridged Bis(cyclopentadienyl) Complexes of Molybdenum and Iron Carbonyls: Competitive Ring-to-Metal Migrations of Hydrogen and SiMe2
Zhu, Bolin; Chen, Yunfei; Shi, Wei; Li, Yuan; Hao, Xiaoting; Organometallics 31 (2012) 4046–; doi:10.1021/om300305g

data_4078318
_publ_section_title
;
 Reactions of Doubly SiMe2-Bridged Bis(cyclopentadienyl) Complexes of
 Molybdenum and Iron Carbonyls: Competitive Ring-to-Metal Migrations of
 Hydrogen and SiMe2
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4046
_journal_paper_doi               10.1021/om300305g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C26 H34 Fe2 O4 Si2'
_chemical_formula_weight         578.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 70.492(4)
_cell_angle_gamma                61.016(4)
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_cell_length_a                   10.736(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1393.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.5452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                4210
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300305g_si_004.cif
_cod_data_source_block           120305c
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1393.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078318