Hydrothermal Synthesis of (C6N2H14)2(UVI2UIVO4F12), a Mixed-Valent One-Dimensional Uranium Oxyfluoride
Simon Allen; Stephen Barlow; P. Shiv Halasyamani; J. Frederick W. Mosselmans; Dermot O'Hare; Susan M. Walker; Richard I. Walton; Inorganic Chemistry 39 (2000) 3791–3798; doi:10.1021/ic000193r

data_4321260
_publ_section_title
;
 Hydrothermal Synthesis of (C6N2H14)2(UVI2UIVO4F12), a Mixed-Valent
 One-Dimensional Uranium Oxyfluoride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3791
_journal_page_last               3798
_journal_paper_doi               10.1021/ic000193r
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H28 F12 N4 O4 U3'
_chemical_formula_structural     'C12 H28 F12 N4 O4 U3'
_chemical_formula_sum            'C12 H28 F12 N4 O4 U3'
_chemical_formula_weight         1234.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-02-10T10:59:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2660(15)
_cell_length_b                   24.5130(10)
_cell_length_c                   7.201(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2518.2(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2400
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    19.36
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.037
_refine_diff_density_min         -3.882
_refine_diff_density_rms         0.34
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.274
_refine_ls_goodness_of_fit_gt    1.274
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.266
_refine_ls_restrained_S_obs      1.249
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          -0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+247.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_gt          0.1093
_reflns_number_gt                2399
_reflns_number_total             2400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000193r.cif
_cod_data_source_block           ufo17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+247.8399P] 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^)+(0.0001P)^2^+247.8399P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321260