Hydrothermal Syntheses of Layered Uranium Oxyfluorides: Illustrations of Dimensional Reduction
Catherine E. Talley; Amanda C. Bean; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 39 (2000) 5174–5175; doi:10.1021/ic000668e

data_4321570
_publ_section_title
;
 Hydrothermal Syntheses of Layered Uranium Oxyfluorides: Illustrations of
 Dimensional Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5174
_journal_page_last               5175
_journal_paper_doi               10.1021/ic000668e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(C3 H5 N2) U2 O4 F5'
_chemical_formula_sum            'C3 H5 F5 N2 O5.75 U2'
_chemical_formula_weight         732.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   12.034(5)
_cell_length_c                   12.172(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.60
_cell_measurement_theta_min      7.90
_cell_volume                     2537(2)
_computing_cell_refinement       'Siemens P3-PC'
_computing_data_collection       'Siemens P3-PC'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       '2\q-\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  na
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    na
_exptl_crystal_description       'rectangular plate'
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -4.394
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         2345
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_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.315
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+20.4699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1296
_refine_ls_wR_factor_obs         0.1100
_reflns_number_observed          1549
_reflns_number_total             2347
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000668e_2.cif
_cod_data_source_block           abs1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+20.4699P] 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^)+(0.0660P)^2^+20.4699P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2537.0(21)
_cod_database_code               4321570