First mixed valence cerium‒organic trinuclear cluster [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure and density functional calculations
Gun'ko, Yurii K.; Elliott, Simon D.; Hitchcock, Peter B.; Lappert, Michael F.; Journal of the Chemical Society, Dalton Transactions  (2002) 1852–; doi:10.1039/b110247h

data_7011305
_publ_section_title
;
 First mixed valence cerium--organic trinuclear cluster
 [Ce3(OBut)10NO3] as a possible molecular switch: synthesis, structure
 and density functional calculations
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1852
_journal_paper_doi               10.1039/b110247h
_journal_year                    2002
_chemical_formula_sum            'C46 H104 Ce3 N O13'
_chemical_formula_weight         1299.66
_chemical_name_common
;
[Ce3(otBu)10(NO3)].hexane 
;
_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/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-10-24T13:39:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.266(2)
_cell_length_b                   17.094(3)
_cell_length_c                   19.994(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6020.5(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10908
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_gt    1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_gt       1.084
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+10.0801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_gt          0.1019
_reflns_number_gt                7789
_reflns_number_total             10565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110247h.txt
_cod_data_source_block           mar2195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+10.0801P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+10.0801P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6020.5(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C46 H104 Ce3 N1 O13'
_cod_database_code               7011305