Intramolecular C‒H Bond Activation in Bridged Dicyclopentadienyl Dimethyl Dinuclear Complexes
Zhu, Bolin; Hao, Xiaoting; Chen, Yunfei; Organometallics 33 (2014) 240–; doi:10.1021/om400986a

data_4082625
_publ_section_title
;
 Intramolecular C--H Bond Activation in Bridged Dicyclopentadienyl
 Dimethyl Dinuclear Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              240
_journal_paper_doi               10.1021/om400986a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C20 H24 Fe2 O4 Si2'
_chemical_formula_weight         496.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'Bruker SMART'
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_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_number            10926
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
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_refine_diff_density_max         0.282
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_refine_ls_extinction_method     none
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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^)+(0.0439P)^2^+0.4034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1595
_reflns_number_total             2049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400986a_si_004.cif
_cod_data_source_block           121119c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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        2229.7(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4082625