1,3-Dipolar Cycloadditions of Ruthenium(II) Azido Complexes with Alkynes and Nitriles
Sara Miguel-Fernández; Sara Martínez de Salinas; Josefina Díez; M. Pilar Gamasa; Elena Lastra; Inorganic Chemistry 52 (2013) 4293–4302; doi:10.1021/ic302264t

data_4334440
_publ_contact_author
;
     Josefina D\'iez
      Departamento de Qu\'imica Org\'anica e Inorg\'anica
      Facultad de Qu\'imica
      Universidad de Oviedo
      Avda. Juli\'an Claver\'ia, 8
      33071 Oviedo
      Spain
;
_publ_contact_author_email       jdv@uniovi.es
_publ_contact_author_fax         '0034 98 5103446'
_publ_contact_author_phone       '0034 98 5102960'
_publ_section_title
;
 1,3-Dipolar Cycloadditions of Ruthenium(II) Azido Complexes with Alkynes
 and Nitriles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4293
_journal_page_last               4302
_journal_paper_doi               10.1021/ic302264t
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C35 H35 N13 Na O4 P Ru S'
_chemical_formula_sum            'C35 H35 N13 Na O4 P Ru S'
_chemical_formula_weight         888.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
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CrysAlisPro, Agilent Technologies,
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_cell_length_c                   12.3860(1)
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_cell_measurement_theta_min      3.0066
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
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_computing_molecular_graphics    'PLATON (Spek, 2007)'
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_diffrn_measured_fraction_theta_full 0.971
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165 mm Onyx CCD detector in \k-geometry diffractometer
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_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -35
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_diffrn_reflns_number            29270
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_exptl_absorpt_coefficient_mu    4.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65561
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
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_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
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_refine_ls_number_parameters     507
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0382P)^2^+3.0240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                6540
_reflns_number_total             7657
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302264t_si_001_1.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4334440