Synthesis, Structure, and Solution Dynamics of UO22±Hydroxy Ketone Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma = 3-Hydroxy-2-methyl-4-pyrone, Hdpp = 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]
Chryssoula Drouza; Volker Gramlich; Michael P. Sigalas; Ioannis Pashalidis; Anastasios D. Keramidas; Inorganic Chemistry 43 (2004) 8336–8345; doi:10.1021/ic049167+

data_4327415
_publ_section_title
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 Synthesis, Structure, and Solution Dynamics of UO22+-Hydroxy Ketone
 Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma =
 3-Hydroxy-2-methyl-4-pyrone, Hdpp =
 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8336
_journal_page_last               8345
_journal_paper_doi               10.1021/ic049167+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C13 H16 O10 U'
_chemical_formula_weight         570.29
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.50(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.561(7)
_cell_length_b                   14.871(9)
_cell_length_c                   7.250(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1562.7(15)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method       ' \w 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            767
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.440
_exptl_absorpt_correction_T_max  .433
_exptl_absorpt_correction_T_min  .370
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00110(15)
_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_all   1.087
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         733
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_obs          0.0222
_refine_ls_shift/esd_max         -0.098
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0533
_refine_ls_wR_factor_obs         0.0531
_reflns_number_observed          678
_reflns_number_total             733
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0491672Bsi20041025_125722.cif
_cod_data_source_block           maltu
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4327415