Carbon-Carbon vs. Carbon-Oxygen bond activation in 2- and 3-Furonitriles with Nickel.
Garcia-Ventura, Uzi; Flores-Álamo, Marcos; Garcia, Juventino J.; RSC Adv.  (2016) –; doi:10.1039/C6RA20244F

data_7226859
_publ_section_title
;
 Carbon-Carbon vs. Carbon-Oxygen bond activation in 2- and 3-Furonitriles
 with Nickel.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20244F
_journal_year                    2016
_chemical_formula_moiety         'C19 H35 N Ni O P2'
_chemical_formula_sum            'C19 H35 N Ni O P2'
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;
 ?
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2016-08-01 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
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_computing_structure_solution
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      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
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_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
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_diffrn_orient_matrix_UB_11      -0.0006399
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_diffrn_orient_matrix_UB_21      -0.0649176
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
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_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             888
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_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.08
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0
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_reflns_number_total             4940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra20244f2.cif
_cod_data_source_block           7-iluz04
_cod_original_cell_volume        2091.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7226859
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.716