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_1556474
_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         'C50 H74 B4 Ce2 N20 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H90 B4 Ce2 N20 O4'
_chemical_formula_weight         1502.98
_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   mixed
_cell_angle_alpha                87.438(4)
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_cell_angle_gamma                71.869(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0579(4)
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_cell_length_c                   13.6905(7)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      74.0960
_cell_measurement_theta_min      3.3570
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01(12)
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_diffrn_measured_fraction_theta_max 0.959
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;
  1 omega   62.46  225.66   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672   79.2091 136

  2 omega   85.50  236.69   1.1999   10.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8672 -105.7895 126

  3 phi    -25.79  334.35   1.2005   10.0000
omega____ theta____ kappa____ phi______ frames
 124.2097  112.0000   73.8672     -     300

  4 phi     -0.84  295.68   1.2005   10.0000
omega____ theta____ kappa____ phi______ frames
 174.2097  113.0000   73.8672     -     247

  5 omega   74.43  225.62   1.1999    7.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8672  -15.7895 126

  6 phi     -6.91  275.27   1.2008   10.0000
omega____ theta____ kappa____ phi______ frames
-131.8504  105.0000   73.8672     -     235

  7 omega   93.29  267.28   1.1999   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8672  -30.7909 145

  8 omega  -55.45  117.34   1.1999    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.0000   73.8672   54.2088 144

  9 omega   91.96  201.16   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8672   19.2097 91

 10 omega   -7.33   67.06   1.1999    7.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   73.8672  174.2094 62

 11 omega   63.92  135.92   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       70.5000   73.8672  141.7103 60
;
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
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_diffrn_orient_matrix_UB_12      -0.0403008000
_diffrn_orient_matrix_UB_13      -0.0537395000
_diffrn_orient_matrix_UB_21      -0.0015171000
_diffrn_orient_matrix_UB_22      0.1136990000
_diffrn_orient_matrix_UB_23      -0.0258124000
_diffrn_orient_matrix_UB_31      0.0323538000
_diffrn_orient_matrix_UB_32      0.0142132000
_diffrn_orient_matrix_UB_33      0.1011135000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13249
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.531
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5342
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2015-3-524.cif
_cod_data_source_block           3
_cod_database_code               1556474
_shelx_res_checksum              83066
_shelx_hkl_checksum              91687
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