Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data.
Vologzhanina, Anna V.; Savchenkov, Anton V.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Bushmarinov, Ivan S.; Pushkin, Denis V.; Serezhkina, Larisa B.; The journal of physical chemistry. A 118 (2014) 9745–9752; doi:10.1021/jp507386j

data_1517954
_publ_section_title
;
 Electronic Structure of Cesium Butyratouranylate(VI) as Derived from
 DFT-assisted Powder X-ray Diffraction Data.
;
_journal_issue                   41
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9745
_journal_page_last               9752
_journal_paper_doi               10.1021/jp507386j
_journal_volume                  118
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H31 Cs O14 U2'
_chemical_formula_sum            'C16 H31 Cs O14 U2'
_chemical_formula_weight         1056.38
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90
_cell_angle_beta                 88.9643(69)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2874(13)
_cell_length_b                   21.91635(83)
_cell_length_c                   8.41473(32)
_cell_measurement_temperature    298
_cell_volume                     2818.8(3)
_computing_cell_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_collection
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_data_reduction
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_diffrn_ambient_temperature      298
_diffrn_detector
;
1D linear
;
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type
;
Bruker D8 Advance Vario
;
_diffrn_radiation_monochromator
;
Ge 111
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540596
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    42.530
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  35.82
 t =  0.071
;
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1912
_pd_block_diffractogram_id       1_pow_data
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.010479
_pd_meas_2theta_range_max        77.995321
_pd_meas_2theta_range_min        5.000000
_pd_meas_number_of_points        6967
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010479
_pd_proc_2theta_range_max        77.995321
_pd_proc_2theta_range_min        5.000000
_pd_proc_ls_background_function
;
9th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;
4th order hkl dependent symmetrized spherical harmonics series (Jarvinen 1993).

The coefficients used were:

y00    1.000
y20   -0.27558
y22p   0.07759
y22m   1.90708
y40   -0.00116
y42p   0.14214
y42m  -0.05542
y44p   0.82154
y44m   0.35038

;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.02979
_pd_proc_ls_prof_wR_expected     0.01424
_pd_proc_ls_prof_wR_factor       0.03895
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     197
_refine_ls_number_restraints     118
_refine_ls_R_I_factor            0.0150
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            jp507386j_si_002.cif
_cod_data_source_block           1_pow
_cod_depositor_comments          'Adding full bibliography for 1517954.cif.'
_cod_original_cell_volume        2818.84(28)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1517954