A simple synthesis and a structural survey of homoleptic rare earth(III) 2,6-diphenylphenolates
Deacon, Glen B.; Feng, Tiecheng; Forsyth, Craig M.; Gitlits, Alex; Hockless, David C. R.; Shen, Qi; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 961–; doi:10.1039/a910277i

data_7009327
_publ_section_title
;
 A simple synthesis and a structural survey of homoleptic rare
 earth(III) 2,6-diphenylphenolates
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              961
_journal_paper_doi               10.1039/a910277i
_journal_year                    2000
_chemical_formula_sum            'C54 H39 Ce O3'
_chemical_formula_weight         875.97
_chemical_name_systematic
; 
 Tris(2,6-diphenylphenolato)cerium(III) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.029(1)
_cell_angle_beta                 92.403(1)
_cell_angle_gamma                100.750(1)
_cell_formula_units_Z            2
_cell_length_a                   15.5685(4)
_cell_length_b                   13.3666(3)
_cell_length_c                   10.9262(1)
_cell_measurement_temperature    123(2)
_cell_volume                     1987.42(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemans, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Enraf Nonius CCD'
_diffrn_measurement_method       '180 x 1 deg phi scan'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17742
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       N/A
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.9874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                9570
_reflns_number_total             10596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910277i.txt
_cod_data_source_block           xvcb
_cod_original_cell_volume        1987.4(7)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7009327