Hydrothermal Preparation of Nickel(II)/Uranium(IV) Fluorides with One-, Two-, and Three-Dimensional Topologies
Amanda C. Bean; Tyler A. Sullens; Wolfgang Runde; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 42 (2003) 2628–2633; doi:10.1021/ic0262076

data_4313501
_publ_contact_author
;
Prof. Thomas E. Albrecht-Schmitt 
179 Chemistry Building
Department of Chemistry
Auburn University, AL
36849
;
_publ_contact_author_email       ' albreth@auburn.edu '
_publ_contact_author_fax         ' 334 844 6959 '
_publ_contact_author_phone       ' 334 844 6948 '
_publ_section_title
;
 Hydrothermal Preparation of Nickel(II)/Uranium(IV) Fluorides with One-,
 Two-, and Three-Dimensional Topologies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2628
_journal_page_last               2633
_journal_paper_doi               10.1021/ic0262076
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Ni(H2O)4UF6 (H2O)2.5'
_chemical_formula_sum            'F6 H13 Ni O6.5 U'
_chemical_formula_weight         527.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   'not included'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3383(8)
_cell_length_b                   15.6867(8)
_cell_length_c                   8.0282(4)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.92
_cell_volume                     1805.71(16)
_computing_cell_refinement       'SMART and SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    20.113
_exptl_absorpt_correction_T_max  '.519431 ratio of min/max'
_exptl_absorpt_correction_T_min  '.519431 ratio of min/max'
_exptl_absorpt_correction_type   'analytical and SADABS (multiscan)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.00013(5)
_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_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+21.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1159
_reflns_number_total             1245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262076si20030203_104205_1.cif
_cod_data_source_block           niuf4w
_cod_depositor_comments
;
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 
;
_cod_original_formula_sum        'H13 F6 Ni O6.50 U'
_cod_database_code               4313501