Reaction of [Ru3(CO)12] with Phenazine: Synthesis of C-Metalated Derivatives That Formally Arise from a C‒H Oxidative Addition or a Long-Distance C-to-N Prototropy
Cabeza, Javier A.; García-Álvarez, Pablo; Pruneda, Vanessa; Organometallics 31 (2012) 941–; doi:10.1021/om200983a

data_4067992
_publ_section_title
;
 Reaction of [Ru3(CO)12] with Phenazine: Synthesis of C-Metalated
 Derivatives That Formally Arise from a C--H Oxidative Addition or a
 Long-Distance C-to-N Prototropy
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              941
_journal_paper_doi               10.1021/om200983a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C27 H8 N2 O15 Ru6, C6 H14'
_chemical_formula_sum            'C33 H22 N2 O15 Ru6'
_chemical_formula_weight         1292.95
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 ?
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
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_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      123(2)
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
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_exptl_absorpt_coefficient_mu    19.570
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.1912
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_refine_diff_density_min         -1.420
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0445
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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^)+(0.0688P)^2^+1.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                6037
_reflns_number_total             6877
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200983a_si_002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        3778.95(5)
_cod_original_sg_symbol_H-M      P21/c
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