Oxidative demetalation of cyclohexadienyl ruthenium(II) complexes: a net Ru-mediated dearomatization.
Pigge, F. Christopher; Coniglio, John J.; Rath, Nigam P.; Organic letters 5 (2003) 2011–2014; doi:10.1021/ol034646i

data_1507328
_publ_section_title
;
 Oxidative demetalation of cyclohexadienyl ruthenium(II) complexes: a net
 Ru-mediated dearomatization.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2011
_journal_page_last               2014
_journal_paper_doi               10.1021/ol034646i
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C13 H15 N O3'
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_cell_length_c                   26.1667(6)
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_cell_measurement_theta_min      2.25
_cell_volume                     2496.59(11)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       rectangular
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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^)+(0.0571P)^2^+0.9859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                1915
_reflns_number_total             3011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol034646isi20030415_021856.cif
_cod_data_source_block           f7701
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 'no' 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_sg_symbol_H-M      Pbca
_cod_database_code               1507328