Synthesis and crystal structures of cerium(IV) complexes with 8-quinolinolate and amine bis(phenolate) ligands
Li Li; Fugen Yuan; Tingting Li; Yuan Zhou; Manman Zhang; Inorganica Chimica Acta 397 (2013) 69–74; doi:10.1016/j.ica.2012.11.020

data_1513031
_publ_section_title
;
 Synthesis and crystal structures of cerium(IV) complexes with
 8-quinolinolate and amine bis(phenolate) ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              69
_journal_page_last               74
_journal_paper_doi               10.1016/j.ica.2012.11.020
_journal_volume                  397
_journal_year                    2013
_chemical_formula_sum            'C36 H24 Ce N4 O4'
_chemical_formula_weight         716.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.783(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.986(4)
_cell_length_b                   9.778(4)
_cell_length_c                   16.200(6)
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.46
_cell_volume                     1514.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12761
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+5.9384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                2428
_reflns_number_total             3468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-69-74-1.cif
_cod_data_source_block           t
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1513031