An optically active heteroleptic cerium camphorate: [bis(trimethylsilyl)amido-κ<i>N</i>]bis[(+)-(1<i>R</i>,4<i>R</i>)-3-(trifluoroacetyl)camphorato-κ^2^<i>O</i>,<i>O</i>'](1,3,5-trimethyl-1,3,5-triazacyclohexane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')cerium(III)
Niemeyer, Mark; Cristoffers, Jens; Michael Rössle; Acta Crystallographica Section E 61 (2005) m1207–m1209; doi:10.1107/S1600536805016193

data_2205978
_publ_section_title
;An optically active heteroleptic cerium camphorate:
 [bis(trimethylsilyl)amido-\k<i>N</i>]bis[(+)-(1<i>R</i>,4<i>R</i>)-3-(trifluoroacetyl)camphorato-\k^2^<i>O</i>,<i>O</i>'](1,3,5-trimethyl-1,3,5-triazacyclohexane-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')cerium(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1207
_journal_page_last               m1209
_journal_paper_doi               10.1107/S1600536805016193
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ce (C12 H14 F3 O2)2 (C6 H18 N Si2) (C6 H15 N3)]'
_chemical_formula_moiety         'C36 H61 Ce1 F6 N4 O4 Si2'
_chemical_formula_sum            'C36 H61 Ce F6 N4 O4 Si2'
_chemical_formula_weight         924.19
_chemical_name_systematic
;
bis[(+)-(1R,4R)-3-(trifluoroacetyl)camphorato-
\k^2^O,O'][bis(trimethylsilyl)amido-\kN](1,3,5-trimethyl-1,3,5-
triazacyclohexane-\k^3^N,N',N'')cerium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.170(3)
_cell_length_b                   14.934(4)
_cell_length_c                   29.568(8)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.1
_cell_volume                     4491(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       Wyckoff
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7383
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.13
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.876
_refine_ls_abs_structure_details 'Flack (1983), with 1079 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.48
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.041
_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^)+(0.0426P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                6138
_reflns_number_total             7081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6011.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36 H61 Ce1 F6 N4 O4 Si2'
_cod_database_code               2205978
_cod_database_fobs_code          2205978