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_1556475
_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         'C30 H44 B2 Ce N15, C7 H8'
_chemical_formula_sum            'C37 H52 B2 Ce N15'
_chemical_formula_weight         868.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                105.035(2)
_cell_angle_beta                 96.314(2)
_cell_angle_gamma                112.313(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2609(3)
_cell_length_b                   12.5209(3)
_cell_length_c                   16.7464(4)
_cell_measurement_reflns_used    17670
_cell_measurement_temperature    150.02(11)
_cell_measurement_theta_max      28.3350
_cell_measurement_theta_min      3.3950
_cell_volume                     2051.38(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      150.02(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -58.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725   77.0000 -150.0000 108

  2 omega  -12.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   77.0000   90.0000 110

  3 omega  -11.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   77.0000  -30.0000 109

  4 omega  -64.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725   37.0000   90.0000 118

  5 omega -109.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725 -178.0000 -150.0000 74

  6 omega  -20.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -99.0000 -180.0000 46

  7 omega  -53.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725   57.0000  150.0000 103

  8 omega  -20.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -99.0000  -30.0000 46

  9 omega   -6.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000 -150.0000 103

 10 omega  -96.00  -71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -57.0000    0.0000 25

 11 omega -100.00   18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -37.0000   60.0000 118

 12 omega    4.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100 -128.0000    9.0000 86

 13 omega  -49.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100  -57.0000 -150.0000 102

 14 omega   -6.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000  -30.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0606148000
_diffrn_orient_matrix_UB_12      -0.0371137000
_diffrn_orient_matrix_UB_13      -0.0306233000
_diffrn_orient_matrix_UB_21      0.0342703000
_diffrn_orient_matrix_UB_22      0.0021616000
_diffrn_orient_matrix_UB_23      -0.0330582000
_diffrn_orient_matrix_UB_31      0.0074700000
_diffrn_orient_matrix_UB_32      -0.0530792000
_diffrn_orient_matrix_UB_33      0.0020258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28373
_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         25.346
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.2792
_exptl_crystal_size_mid          0.2037
_exptl_crystal_size_min          0.1292
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         28373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22381
_reflns_number_total             28373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2015-3-524.cif
_cod_data_source_block           4
_cod_original_cell_volume        2051.38(10)
_cod_database_code               1556475