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_1556473
_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         'C40 H52 B2 Ce N14, 2(C4 H8 O)'
_chemical_formula_sum            'C48 H68 B2 Ce N14 O2'
_chemical_formula_weight         1034.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2034(4)
_cell_length_b                   20.6250(7)
_cell_length_c                   17.1106(6)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.9180
_cell_measurement_theta_min      3.3540
_cell_volume                     4992.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   58.00   94.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554 -178.0000 -150.0000 36

  2 omega   52.00   78.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554 -178.0000   30.0000 26

  3 omega  -47.00   92.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554    0.0000 -150.0000 139

  4 omega   -2.00   61.00   1.0000  106.2200
omega____ theta____ kappa____ phi______ frames
    -       19.6554   57.0000 -120.0000 63
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0120007000
_diffrn_orient_matrix_UB_12      -0.0288937000
_diffrn_orient_matrix_UB_13      0.0210501000
_diffrn_orient_matrix_UB_21      -0.0204367000
_diffrn_orient_matrix_UB_22      0.0126401000
_diffrn_orient_matrix_UB_23      0.0331339000
_diffrn_orient_matrix_UB_31      -0.0441879000
_diffrn_orient_matrix_UB_32      -0.0137279000
_diffrn_orient_matrix_UB_33      -0.0137810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.061
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.1159
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.0952
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7004
_reflns_number_total             9125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2015-3-524.cif
_cod_data_source_block           2
_cod_database_code               1556473
_shelx_res_checksum              73896
_shelx_hkl_checksum              8827