Optical Spectra and Crystal-Field Levels of [Cm(H2O)9]3+Ions withC3hSymmetry in Isotypic Rare-Earth Triflate and Ethyl Sulfate Salts
Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Edelstein, Norman M.; The Journal of Physical Chemistry C 113 (2009) 449–; doi:10.1021/jp808491k

data_1516444
_publ_section_title
;
 Optical Spectra and Crystal-Field Levels of [Cm(H2O)9]3+Ions
 withC3hSymmetry in Isotypic Rare-Earth Triflate and Ethyl Sulfate Salts
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              449
_journal_paper_doi               10.1021/jp808491k
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C10 H38 Cl3 La O15'
_chemical_formula_weight         643.66
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7084(14)
_cell_length_b                   15.3419(19)
_cell_length_c                   15.984(2)
_cell_measurement_temperature    295(2)
_cell_volume                     2626.0(6)
_computing_cell_refinement       'Bruker SMART and SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'Omega scans'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16483
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first
50 frames at the end of the experiment
;
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.63(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                4393
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp808491k_si_001.cif
_cod_data_source_block           la_15crown5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1516444