Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing a Redox Non-Innocent 2,2'-Bipyridine Ligand
Ortu, F.; Zhu, H.; Boulon, M.-E.; Mills, D.P.; Inorganics 3 (2015) 534–553; doi:10.3390/inorganics3040534

data_1556472
_publ_section_title
;
 Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing
 a Redox Non-Innocent 2,2'-Bipyridine Ligand
;
_journal_name_full               Inorganics
_journal_page_first              534
_journal_page_last               553
_journal_paper_doi               10.3390/inorganics3040534
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C35 H51 B2 Ce N14, C7 H8'
_chemical_formula_sum            'C42 H59 B2 Ce N14'
_chemical_formula_weight         921.77
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_length_a                   11.1262(9)
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_cell_length_c                   14.7874(14)
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    150(1)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_diffrn_ambient_temperature      150(1)
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  1 omega    2.00   62.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682   57.0000  -30.0000 60

  2 omega    1.00   79.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682   77.0000 -150.0000 78

  3 omega   37.00   63.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682  -99.0000  -30.0000 26

  4 omega  -53.00   47.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682  -37.0000   60.0000 100

  5 omega   21.00   74.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682 -118.0000  151.0000 53

  6 omega  -52.00   46.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8682  -37.0000  -30.0000 98
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_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
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_diffrn_orient_matrix_UB_33      -0.0070465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.131
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
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_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.1522
_exptl_crystal_size_min          0.0945
_refine_diff_density_max         3.588
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6502
_reflns_number_total             8201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2015-3-524.cif
_cod_data_source_block           1
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_shelx_res_checksum              93157
_shelx_hkl_checksum              80115