#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315183
loop_
_publ_author_name
'V. Koteswara Rao'
'K. Bharathi'
'Ramanath Prabhu'
'Manabendra Chandra'
'Srinivasan Natarajan'
_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       'φ and ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0556P)²+0.6465P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.75108(5) 0.5000 0.01071(13) Uani 1 2 d S . .
U2 U -0.12343(3) 1.0000 0.95323(3) 0.01399(13) Uani 1 2 d S . .
As1 As -0.18583(7) 0.5000 0.33797(9) 0.0143(2) Uani 1 2 d S . .
As2 As -0.02506(7) 1.0000 0.73245(9) 0.0138(2) Uani 1 2 d S . .
F1 F 0.0745(4) 1.0000 0.5703(5) 0.0182(14) Uani 1 2 d S . .
F2 F 0.0293(4) 0.5000 0.4224(5) 0.0181(14) Uani 1 2 d S . .
F3 F -0.2119(12) 1.0000 1.0286(15) 0.117(6) Uiso 1 2 d S . .
F4 F -0.1533(4) 0.7290(8) 0.9172(7) 0.051(2) Uani 1 1 d . . .
F5 F 0.0000 1.1582(10) 1.0000 0.0319(18) Uani 1 2 d S . .
O1 O -0.0345(4) 0.8261(8) 0.6501(5) 0.0232(13) Uani 1 1 d . . .
O2 O -0.1282(4) 0.6739(7) 0.3778(5) 0.0241(13) Uani 1 1 d . . .
O3 O -0.0641(6) 1.0000 1.1544(8) 0.040(3) Uani 1 2 d S . .
O4 O -0.1038(5) 1.0000 0.7749(7) 0.0170(16) Uani 1 2 d S . .
O5 O -0.2403(6) 0.5000 0.1976(7) 0.030(2) Uani 1 2 d S . .
O6 O -0.2527(7) 0.5000 0.4078(8) 0.037(3) Uani 1 2 d S . .
N1 N 0.2284(8) 1.0000 0.7640(9) 0.042(3) Uani 1 2 d SD . .
N2 N 0.0972(10) 0.423(2) 0.2344(13) 0.042(3) Uani 0.50 1 d PD . .
C1 C 0.2510(13) 1.0000 0.6608(13) 0.053(5) Uani 1 2 d SD . .
C2 C 0.3445(13) 1.0000 0.691(3) 0.117(11) Uiso 1 2 d SD . .
C3 C 0.0218(9) 0.5000 0.1485(16) 0.070(7) Uani 1 2 d SD . .
C4 C -0.0544(8) 0.5000 0.1787(16) 0.077(8) Uani 1 2 d SD . .
N3 N -0.1355(9) 0.5000 0.0815(15) 0.094(8) Uani 1 2 d SD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 149.4(3) . 2_556 ?
O1 U1 O2 96.9(2) . . ?
O1 U1 O2 91.4(2) 2_556 . ?
O1 U1 O2 91.4(2) . 2_556 ?
O1 U1 O2 96.9(2) 2_556 2_556 ?
O2 U1 O2 148.5(3) . 2_556 ?
O1 U1 F1 75.8(2) . . ?
O1 U1 F1 78.5(2) 2_556 . ?
O2 U1 F1 138.3(2) . . ?
O2 U1 F1 73.2(2) 2_556 . ?
O1 U1 F1 78.5(2) . 5_576 ?
O1 U1 F1 75.8(2) 2_556 5_576 ?
O2 U1 F1 73.2(2) . 5_576 ?
O2 U1 F1 138.3(2) 2_556 5_576 ?
F1 U1 F1 65.1(3) . 5_576 ?
O1 U1 F2 137.2(2) . . ?
O1 U1 F2 73.3(2) 2_556 . ?
O2 U1 F2 79.0(2) . . ?
O2 U1 F2 74.4(2) 2_556 . ?
F1 U1 F2 133.6(2) . . ?
F1 U1 F2 137.5(2) 5_576 . ?
O1 U1 F2 73.3(2) . 5_566 ?
O1 U1 F2 137.2(2) 2_556 5_566 ?
O2 U1 F2 74.4(2) . 5_566 ?
O2 U1 F2 79.0(2) 2_556 5_566 ?
F1 U1 F2 137.5(2) . 5_566 ?
F1 U1 F2 133.6(2) 5_576 5_566 ?
F2 U1 F2 64.5(3) . 5_566 ?
O1 U1 U1 74.70(16) . 5_576 ?
O1 U1 U1 74.70(16) 2_556 5_576 ?
O2 U1 U1 105.74(15) . 5_576 ?
O2 U1 U1 105.74(15) 2_556 5_576 ?
F1 U1 U1 32.54(13) . 5_576 ?
F1 U1 U1 32.54(13) 5_576 5_576 ?
F2 U1 U1 147.76(13) . 5_576 ?
F2 U1 U1 147.76(13) 5_566 5_576 ?
O1 U1 U1 105.30(16) . 5_566 ?
O1 U1 U1 105.30(16) 2_556 5_566 ?
O2 U1 U1 74.26(15) . 5_566 ?
O2 U1 U1 74.26(15) 2_556 5_566 ?
F1 U1 U1 147.46(13) . 5_566 ?
F1 U1 U1 147.46(13) 5_576 5_566 ?
F2 U1 U1 32.24(13) . 5_566 ?
F2 U1 U1 32.24(13) 5_566 5_566 ?
U1 U1 U1 180.0 5_576 5_566 ?
F3 U2 F4 86.2(3) . . ?
F3 U2 F4 86.2(3) . 6_575 ?
F4 U2 F4 151.7(3) . 6_575 ?
F3 U2 O3 67.4(5) . . ?
F4 U2 O3 101.08(19) . . ?
F4 U2 O3 101.08(19) 6_575 . ?
F3 U2 F5 130.5(4) . . ?
F4 U2 F5 133.3(3) . . ?
F4 U2 F5 69.9(2) 6_575 . ?
O3 U2 F5 75.3(2) . . ?
F3 U2 F5 130.5(4) . 5_577 ?
F4 U2 F5 69.9(2) . 5_577 ?
F4 U2 F5 133.3(3) 6_575 5_577 ?
O3 U2 F5 75.3(2) . 5_577 ?
F5 U2 F5 64.0(3) . 5_577 ?
F3 U2 O4 144.7(5) . . ?
F4 U2 O4 85.3(2) . . ?
F4 U2 O4 85.3(2) 6_575 . ?
O3 U2 O4 147.9(3) . . ?
F5 U2 O4 77.61(18) . . ?
F5 U2 O4 77.61(17) 5_577 . ?
F3 U2 O5 70.8(5) . 7_466 ?
F4 U2 O5 75.87(17) . 7_466 ?
F4 U2 O5 75.87(17) 6_575 7_466 ?
O3 U2 O5 138.1(3) . 7_466 ?
F5 U2 O5 136.80(19) . 7_466 ?
F5 U2 O5 136.80(19) 5_577 7_466 ?
O4 U2 O5 73.9(3) . 7_466 ?
F3 U2 U2 140.0(5) . 5_577 ?
F4 U2 U2 101.66(19) . 5_577 ?
F4 U2 U2 101.66(19) 6_575 5_577 ?
O3 U2 U2 72.6(2) . 5_577 ?
F5 U2 U2 32.02(16) . 5_577 ?
F5 U2 U2 32.02(16) 5_577 5_577 ?
O4 U2 U2 75.3(2) . 5_577 ?
O5 U2 U2 149.3(2) 7_466 5_577 ?
O5 As1 O2 110.8(3) . . ?
O5 As1 O2 110.8(3) . 6_565 ?
O2 As1 O2 111.7(4) . 6_565 ?
O5 As1 O6 108.3(5) . . ?
O2 As1 O6 107.6(3) . . ?
O2 As1 O6 107.6(3) 6_565 . ?
O3 As2 O4 110.8(4) 5_577 . ?
O3 As2 O1 111.0(3) 5_577 . ?
O4 As2 O1 107.2(3) . . ?
O3 As2 O1 111.0(3) 5_577 6_575 ?
O4 As2 O1 107.2(3) . 6_575 ?
O1 As2 O1 109.5(4) . 6_575 ?
U1 F1 U1 114.9(3) . 5_576 ?
U1 F2 U1 115.5(3) 5_566 . ?
U2 F5 U2 116.0(3) . 5_577 ?
As2 O1 U1 136.5(4) . . ?
As1 O2 U1 139.0(3) . . ?
As2 O3 U2 143.9(6) 5_577 . ?
As2 O4 U2 137.4(5) . . ?
As1 O5 U2 146.1(6) . 7_466 ?
N2 N2 C2 60.5(10) 6_565 7_566 ?
N2 N2 C3 65.4(8) 6_565 . ?
C2 N2 C3 125.7(17) 7_566 . ?
N1 C1 C2 113.6(19) . . ?
N2 C2 N2 59(2) 7_566 4_556 ?
N2 C2 C1 132(2) 7_566 . ?
N2 C2 C1 132(2) 4_556 . ?
N2 C3 N2 49.2(16) 6_565 . ?
N2 C3 C4 116.3(14) 6_565 . ?
N2 C3 C4 116.3(14) . . ?
N3 C4 C3 117.2(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.275(6) . ?
U1 O1 2.275(6) 2_556 ?
U1 O2 2.279(6) . ?
U1 O2 2.279(6) 2_556 ?
U1 F1 2.364(3) . ?
U1 F1 2.364(3) 5_576 ?
U1 F2 2.377(3) . ?
U1 F2 2.377(3) 5_566 ?
U1 U1 3.9863(8) 5_576 ?
U1 U1 4.0209(8) 5_566 ?
U2 F3 2.11(2) . ?
U2 F4 2.238(6) . ?
U2 F4 2.238(6) 6_575 ?
U2 O3 2.339(9) . ?
U2 F5 2.389(4) . ?
U2 F5 2.389(4) 5_577 ?
U2 O4 2.398(8) . ?
U2 O5 2.424(8) 7_466 ?
U2 U2 4.0512(9) 5_577 ?
As1 O5 1.656(8) . ?
As1 O2 1.682(6) . ?
As1 O2 1.682(6) 6_565 ?
As1 O6 1.720(10) . ?
As2 O3 1.667(9) 5_577 ?
As2 O4 1.668(8) . ?
As2 O1 1.706(6) . ?
As2 O1 1.706(6) 6_575 ?
F1 U1 2.364(3) 5_576 ?
F2 U1 2.377(3) 5_566 ?
F5 U2 2.389(4) 5_577 ?
O3 As2 1.667(9) 5_577 ?
O5 U2 2.424(8) 7_466 ?
N1 C1 1.498(9) . ?
N2 N2 1.24(4) 6_565 ?
N2 C2 1.26(3) 7_566 ?
N2 C3 1.489(9) . ?
C1 C2 1.543(10) . ?
C2 N2 1.26(3) 7_566 ?
C2 N2 1.26(3) 4_556 ?
C3 N2 1.489(10) 6_565 ?
C3 C4 1.531(10) . ?
C4 N3 1.484(10) . ?
