Crystalline amidocerium(IV) oxides and a side-on bridging dioxygen complex.
Coles, Martyn P.; Hitchcock, Peter B.; Khvostov, Alexei V.; Lappert, Michael F.; Li, Zhengning; Protchenko, Andrey V.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6780–6788; doi:10.1039/c0dt00349b

data_7026348
_publ_section_title
;
 Crystalline amidocerium(IV) oxides and a side-on bridging dioxygen
 complex.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6780
_journal_page_last               6788
_journal_paper_doi               10.1039/c0dt00349b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H108 Ce2 N6 O2 Si12, 2(C6 H14)'
_chemical_formula_sum            'C48 H136 Ce2 N6 O2 Si12'
_chemical_formula_weight         1446.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-12-19T09:21:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.453(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6202(4)
_cell_length_b                   16.3746(4)
_cell_length_c                   29.3114(6)
_cell_measurement_reflns_used    247558
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     7724.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.379005E-1
_diffrn_orient_matrix_UB_12      0.256568E-1
_diffrn_orient_matrix_UB_13      0.282858E-1
_diffrn_orient_matrix_UB_21      0.490786E-1
_diffrn_orient_matrix_UB_22      -0.23825E-1
_diffrn_orient_matrix_UB_23      -0.91973E-2
_diffrn_orient_matrix_UB_31      0.3935E-2
_diffrn_orient_matrix_UB_32      0.500366E-1
_diffrn_orient_matrix_UB_33      -0.188831E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74536
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.7413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+24.9069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                8005
_reflns_number_total             10685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00349b.txt
_cod_data_source_block           (9)-dec1803
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026348