Bis({tris[2-(3,5-di-<i>tert</i>-butyl-2-oxidobenzylideneamino)ethyl]amine}cerium(III)) diethyl ether solvate
Dröse, Peter; Hrib, Cristian G.; Edelmann, Frank T.; Acta Crystallographica Section E 66 (2010) m1386–; doi:10.1107/S1600536810039565

data_2227250
_publ_section_title
;
 Bis({tris[2-(3,5-di-<i>tert</i>-butyl-2-oxidobenzylideneamino)ethyl]amine}cerium(III))
 diethyl ether solvate
;
_journal_coeditor_code           BT5368
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1386
_journal_paper_doi               10.1107/S1600536810039565
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ce (C51 H75 N4 O3), 0.5(C4 H10 O)'
_chemical_formula_moiety         'C51 H75 Ce N4 O3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H80 Ce N4 O3.5'
_chemical_formula_weight         969.33
_chemical_name_systematic
;
Bis({tris[2-(3,5-di-<i>tert</i>-butyl-2-
oxidobenzylideneamino)ethyl]amine}cerium(III)) diethyl ether solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.840(6)
_cell_length_b                   16.345(3)
_cell_length_c                   24.849(5)
_cell_measurement_reflns_used    37307
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     10529(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36433
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         12973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+19.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                9225
_reflns_number_total             12973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5368.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C106 H160 Ce2 N8 O7'
_cod_original_formula_weight         1938.66
_cod_original_formula_moiety         '2(C51 H75 Ce N4 O3), C4 H10 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        10528(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227250
_cod_database_fobs_code          2227250