Two- and Three-Dimensional Open-Framework Uranium Arsenates: Synthesis, Structure, and Characterization
V. Koteswara Rao; K. Bharathi; Ramanath Prabhu; Manabendra Chandra; Srinivasan Natarajan; Inorganic Chemistry 49 (2010) 2931–2947; doi:10.1021/ic902472h

data_4315183
_publ_section_title
;
 Two- and Three-Dimensional Open-Framework Uranium Arsenates: Synthesis,
 Structure, and Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2931
_journal_page_last               2947
_journal_paper_doi               10.1021/ic902472h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 H0 As F3 N1.5 O4 U'
_chemical_formula_weight         478.98
_chemical_name_common            'Uranium Arsenate'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.553(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6377(11)
_cell_length_b                   8.0072(5)
_cell_length_c                   12.5801(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1640.80(18)
_computing_cell_refinement       'APEX 2 (Bruker, 2006)'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'APEX 2 (Bruker, 2006)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker Kappa APEX II area-detector'
_diffrn_measurement_method       '\f and \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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    23.821
_exptl_absorpt_correction_T_max  0.3822
_exptl_absorpt_correction_T_min  0.1244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.482
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       0.00058(8)
_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   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2210
_reflns_number_total             2558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902472h_si_003.cif
_cod_data_source_block           VI_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C2 H0 As F3 N1.50 O4 U'
_cod_database_code               4315183