Incorporation of uranium(vi) into metal?organic framework solids, [UO2(C4H4O4)]�H2O, [UO2F(C5H6O4)]�2H2O, and [(UO2)1.5(C8H4O4)2]2[(CH3)2NCOH2]�H2O
Kim, Jong-Young; Norquist, Alexander J.; O'Hare, Dermot; Dalton Transactions  (2003) 2813–; doi:10.1039/b306733p

data_7013357
_publ_section_title
;
 Incorporation of uranium(vi) into metal?organic framework solids,
 [UO2(C4H4O4)]&#xFFFD;H2O, [UO2F(C5H6O4)]&#xFFFD;2H2O, and
 [(UO2)1.5(C8H4O4)2]2[(CH3)2NCOH2]&#xFFFD;H2O
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2813
_journal_paper_doi               10.1039/b306733p
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         '[UO2(C4H4O4)] H2O'
_chemical_formula_sum            'C5.33 H5.33 O9.33 U1.33'
_chemical_formula_weight         536.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             03-02-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.773(5)
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   7.5720(5)
_cell_length_b                   10.7786(8)
_cell_length_c                   9.5090(6)
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     776.01(9)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3481
_diffrn_reflns_theta_full        27.424
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         5.130
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.915
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    3.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' octahedral '
_exptl_crystal_F_000             704.000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.87
_refine_diff_density_min         -1.60
_refine_ls_extinction_coef       8.0(13)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8913
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1201
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 

4.14 4.10 2.01 -0.492E-01 0.113 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0936
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0830
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1201
_reflns_number_total             1768
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b306733p.txt
_cod_data_source_block           '[UO2(C4H4O4)]H2O_(1)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C5.33 H5.33 O9.33 U1.33 '
_cod_database_code               7013357