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_4067991
_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         'C23 H8 N2 O11 Ru4, C H2 Cl2'
_chemical_formula_sum            'C24 H10 Cl2 N2 O11 Ru4'
_chemical_formula_weight         977.52
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.652(5)
_cell_angle_beta                 110.860(4)
_cell_angle_gamma                90.282(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0952(4)
_cell_length_b                   11.9576(7)
_cell_length_c                   12.6553(7)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.9193
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_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_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
;
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)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
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_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         69.99
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.1323
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5092
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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^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4264
_reflns_number_total             5092
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200983a_si_002.cif
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_cod_depositor_comments
;
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        1380.54(12)
_cod_original_sg_symbol_H-M      P-1
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