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_4321569
_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         '(C5 H6 N) U2 O4 F5'
_chemical_formula_sum            'C5 H6 F5 N O4 U2'
_chemical_formula_weight         717.17
_chemical_name_systematic
; 
 ? 
;
_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_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                 102.34(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.802(6)
_cell_length_b                   7.323(3)
_cell_length_c                   7.018(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.43
_cell_measurement_theta_min      8.94
_cell_volume                     592.5(5)
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            593
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  na
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    27.366
_exptl_absorpt_correction_T_max  0.1510
_exptl_absorpt_correction_T_min  0.0826
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    na
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.137
_refine_diff_density_min         -2.623
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       0.0137(14)
_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   1.120
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    'riding, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0935
_reflns_number_observed          540
_reflns_number_total             565
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000668e_1.cif
_cod_data_source_block           abs1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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^)+(0.0812P)^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^)+(0.0812P)^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               4321569