Chemical Bonding in Cesium Uranyl Chloride Based on the Experimental Electron Density Distribution
Vladimir V. Zhurov; Elizabeth A. Zhurova; A. Alan Pinkerton; Inorganic Chemistry 50 (2011) 6330–6333; doi:10.1021/ic200759u

data_4325542
_publ_contact_author
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A. Alan Pinkerton
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_publ_contact_author_email       apinker@utnet.utoledo.edu
_publ_contact_author_fax         1-419-530-4033
_publ_contact_author_phone       1-419-530-4580
_publ_section_title
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 Chemical Bonding in Cesium Uranyl Chloride Based on the Experimental
 Electron Density Distribution
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6330
_journal_page_last               6333
_journal_paper_doi               10.1021/ic200759u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Cl4 O2 U, 2(Cs)'
_chemical_formula_sum            'Cl4 Cs2 O2 U'
_chemical_formula_weight         677.65
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           'Volkov et al, (2006)'
_cell_angle_alpha                90
_cell_angle_beta                 100.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7882(3)
_cell_length_b                   7.6411(2)
_cell_length_c                   5.7686(2)
_cell_measurement_reflns_used    35939
_cell_measurement_temperature    20.0(2)
_cell_measurement_theta_max      61.80
_cell_measurement_theta_min      3.18
_cell_volume                     511.01(3)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_ambient_temperature      20.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            35939
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         61.80
_exptl_absorpt_coefficient_mu    23.89
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
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Zhurov, V. V.; Tanaka, K. General absorption correction for arbitrary shaped 
crystal with automatic measurements of crystal shapes. Proc. of the 28th Japan 
Workshop of Frontiers of X-Ray Diffraction 
Technologies in Russia/CIS, Nagoya, Japan, Dec.4 2003, P.169-178.
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_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    4.404
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             572.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0178(2)
_refine_ls_extinction_expression 'Becker & Coppens (1974)'
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.1084
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3555
_refine_ls_R_factor_gt           0.0072
_refine_ls_R_Fsqd_factor         0.0082
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.004P)^2^+0.004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0061
_reflns_number_gt                3555
_reflns_number_total             3570
_reflns_threshold_expression
'I>3\s, non-overlapped & non-partial reflections'
_cod_data_source_file            ic200759u_si_002.cif
_cod_data_source_block           CS2UO2Cl4
_cod_database_code               4325542
_atom_site_anharm_details
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The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
 
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
 
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
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