Synthesis and characterization of volatile cerium(IV) hexafluoroisopropoxide complexes. Structure of [Hpmdien]2[Ce{OCH(CF3)2}6]
Hubert-Pfalzgraf, Liliane G.; Abada, Valérie; Vaissermann, Jacqueline; Journal of the Chemical Society, Dalton Transactions  (1998) 3437–; doi:10.1039/a805338c

data_7027978
_publ_contact_author
;
 Pr Liliane Hubert-Pfalzgraf, lab Chimie Moleculaire Universite de Nice
 Parc Valrose 06108 NICE CEDEX 2 FRANCE
;
_publ_section_title
;
 Synthesis and characterization of volatile cerium(IV)
 hexafluoroisopropoxide complexes. Structure of [Hpmdien]2[Ce{OCH(CF3)2}6]
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3437
_journal_paper_doi               10.1039/a805338c
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C18 H27 Ce0.50 O3 F18 N3 '
_chemical_formula_sum            'C36 H54 Ce F36 N6 O6'
_chemical_formula_weight         1491
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             98-07-30
_audit_creation_method           CRYSTALS
_cell_angle_alpha                71.34(3)
_cell_angle_beta                 83.98(4)
_cell_angle_gamma                77.03(3)
_cell_formula_units_Z            1
_cell_length_a                   10.421(4)
_cell_length_b                   11.709(3)
_cell_length_c                   13.101(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    177
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     1475.0(11)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      177
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  ' graphite '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5496
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        4.07
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' light yellow '
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             739.97
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       ' none '
_refine_ls_goodness_of_fit_obs   1.1355
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3009
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         1.010884
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0597
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          3009
_reflns_number_total             5183
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            c805338sup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '177K' was changed to '177' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '177K' was changed
to '177' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic ' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value ' none ' changed
to 'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value ' full ' changed to
'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1474(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C36 H54 Ce1 O6 F36 N6 '
_cod_database_code               7027978