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_4067990
_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         'C21 H8 N2 O9 Ru3'
_chemical_formula_sum            'C21 H8 N2 O9 Ru3'
_chemical_formula_weight         735.50
_chemical_name_systematic
;
 ?
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.510(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6002(6)
_cell_length_b                   15.8393(5)
_cell_length_c                   26.9465(12)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.2837
_cell_volume                     4515.8(4)
_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
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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)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.904
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5495
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    16.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36664
_exptl_absorpt_correction_type   multi-scan
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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            red
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.0781
_exptl_crystal_size_mid          0.0585
_exptl_crystal_size_min          0.0123
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1948
_reflns_number_total             3030
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200983a_si_002.cif
_cod_data_source_block           v202f2
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               4067990