X-Ray Diffraction and μ-Raman Investigation of the Monoclinic-Orthorhombic Phase Transition in Th1-xUx(C2O4)2.2H2O Solid Solutions
Nicolas Clavier; Nina Hingant; Murielle Rivenet; Saïd Obbade; Nicolas Dacheux; Nicole Barré; Francis Abraham; Inorganic Chemistry 49 (2010) 1921–1931; doi:10.1021/ic902343r

data_4314913
_publ_section_title
;
 X-Ray Diffraction and \m-Raman Investigation of the
 Monoclinic-Orthorhombic Phase Transition in Th1-xUx(C2O4)2.2H2O Solid
 Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1921
_journal_page_last               1931
_journal_paper_doi               10.1021/ic902343r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C4 H4 O10 Th0.5 U0.5'
_chemical_formula_weight         447.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4020(5)
_cell_length_b                   8.4631(4)
_cell_length_c                   9.6787(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.71
_cell_measurement_theta_min      2.10
_cell_volume                     852.05(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER AXS Apex2 CCD-4K'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22630
_diffrn_reflns_theta_full        40.71
_diffrn_reflns_theta_max         40.71
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    18.320
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    3.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+0.7919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0290
_reflns_number_gt                2366
_reflns_number_total             2721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902343r_si_001_2.cif
_cod_data_source_block           uthco05_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C4 H4 O10 Th0.50 U0.50'
_cod_database_code               4314913