#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209519.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_7209519
loop_
_publ_author_name
'Andrews, Michael B.'
'Cahill, Christopher L.'
_publ_section_title
;
 Metal--organic hybrids involving the [UO2Cl3(NO3)]2− tecton and
 the role of halogen polarizability
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3082
_journal_paper_doi               10.1039/c2ce26561c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H10 Br2 Cl3 N3 O5 U'
_chemical_formula_weight         756.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000(5)
_cell_angle_beta                 102.360(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.739(5)
_cell_length_b                   16.484(5)
_cell_length_c                   12.950(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2030.8(14)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2008)'
_computing_data_collection       'APEX II (Bruker AXS, 2008)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2008)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97(Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    12.345
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2036
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+7.8723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2549
_reflns_number_total             3736
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce26561c.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/m
_cod_database_code               7209519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
U1 U 0.46633(7) 0.7500 0.79202(5) 0.0460(2) Uani 1 2 d S
U2 U 0.96003(7) 0.7500 0.33525(5) 0.0489(2) Uani 1 2 d S
Br2 Br 0.93651(17) 0.87451(10) 0.82566(12) 0.0811(5) Uani 1 1 d .
Br1 Br 0.52966(19) 0.13176(11) 0.66615(15) 0.0956(6) Uani 1 1 d .
Cl2 Cl 0.4483(4) 0.91333(19) 0.8092(2) 0.0627(9) Uani 1 1 d .
Cl3 Cl 0.9507(4) 0.9152(2) 0.3129(2) 0.0696(10) Uani 1 1 d .
Cl1 Cl 0.3048(6) 0.7500 0.9362(4) 0.0780(16) Uani 1 2 d S
Cl4 Cl 0.9682(7) 0.7500 0.1321(4) 0.0908(18) Uani 1 2 d S
O6 O 1.1432(11) 0.7500 0.3635(9) 0.059(3) Uani 1 2 d S
O7 O 0.9769(9) 0.6839(5) 0.5139(6) 0.061(2) Uani 1 1 d .
O5 O 0.7747(12) 0.7500 0.3143(11) 0.074(4) Uani 1 2 d S
O1 O 0.3201(12) 0.7500 0.6872(8) 0.058(3) Uani 1 2 d S
O3 O 0.5951(10) 0.8142(6) 0.6655(7) 0.077(3) Uani 1 1 d .
O2 O 0.6198(13) 0.7500 0.8922(9) 0.068(4) Uani 1 2 d S
C204 C 0.7967(15) 0.9214(9) 0.9866(11) 0.071(4) Uani 1 1 d .
H3 H 0.8001 0.8669 1.0053 0.085 Uiso 1 1 calc R
N2 N 0.7293(11) 1.0534(8) 1.0160(8) 0.069(3) Uani 1 1 d .
H1 H 0.6894 1.0869 1.0512 0.083 Uiso 1 1 calc R
C103 C 0.6352(13) 0.0730(7) 0.5863(10) 0.058(3) Uani 1 1 d .
N1 N 0.7842(12) -0.0117(9) 0.4731(9) 0.076(4) Uani 1 1 d .
H018 H 0.8335 -0.0388 0.4374 0.092 Uiso 1 1 calc R
N3 N 0.6274(14) 0.7500 0.6316(10) 0.041(3) Uani 1 2 d S
N4 N 0.9816(15) 0.7500 0.5672(11) 0.056(4) Uani 1 2 d S
C202 C 0.8474(15) 1.0280(9) 0.8807(10) 0.067(4) Uani 1 1 d .
H2 H 0.8853 1.0472 0.8253 0.080 Uiso 1 1 calc R
C205 C 0.7342(15) 0.9758(10) 1.0409(11) 0.073(4) Uani 1 1 d .
H022 H 0.6945 0.9581 1.0962 0.087 Uiso 1 1 calc R
C102 C 0.6792(14) 0.1098(9) 0.5038(10) 0.065(4) Uani 1 1 d .
H023 H 0.6576 0.1639 0.4875 0.078 Uiso 1 1 calc R
O4 O 0.6962(16) 0.7500 0.5610(13) 0.100(5) Uani 1 2 d S
C203 C 0.8551(13) 0.9467(8) 0.9042(9) 0.053(3) Uani 1 1 d .
O8 O 0.9989(16) 0.7500 0.6629(10) 0.084(4) Uani 1 2 d S
C104 C 0.6658(13) -0.0057(7) 0.6108(10) 0.054(3) Uani 1 1 d .
H027 H 0.6360 -0.0302 0.6670 0.065 Uiso 1 1 calc R
C105 C 0.7405(15) -0.0482(8) 0.5520(11) 0.070(4) Uani 1 1 d .
H028 H 0.7611 -0.1026 0.5667 0.084 Uiso 1 1 calc R
C201 C 0.7850(14) 1.0810(9) 0.9372(10) 0.068(4) Uani 1 1 d .
H029 H 0.7813 1.1360 0.9209 0.081 Uiso 1 1 calc R
C101 C 0.7532(15) 0.0668(11) 0.4474(11) 0.075(4) Uani 1 1 d .
H030 H 0.7833 0.0906 0.3910 0.090 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 U1 O2 176.7(6) . .
O1 U1 O3 86.0(4) . 4_575
O2 U1 O3 91.0(5) . 4_575
O1 U1 O3 86.0(4) . .
O2 U1 O3 91.0(5) . .
O3 U1 O3 50.1(4) 4_575 .
O1 U1 Cl1 92.2(4) . .
O2 U1 Cl1 91.1(5) . .
O3 U1 Cl1 154.9(2) 4_575 .
O3 U1 Cl1 154.9(2) . .
O1 U1 Cl2 90.43(9) . 4_575
O2 U1 Cl2 89.95(9) . 4_575
O3 U1 Cl2 71.6(2) 4_575 4_575
O3 U1 Cl2 121.7(2) . 4_575
Cl1 U1 Cl2 83.39(7) . 4_575
O1 U1 Cl2 90.43(8) . .
O2 U1 Cl2 89.95(9) . .
O3 U1 Cl2 121.7(2) 4_575 .
O3 U1 Cl2 71.6(2) . .
Cl1 U1 Cl2 83.39(7) . .
Cl2 U1 Cl2 166.77(13) 4_575 .
O1 U1 N3 85.3(5) . .
O2 U1 N3 91.4(5) . .
O3 U1 N3 25.0(2) 4_575 .
O3 U1 N3 25.0(2) . .
Cl1 U1 N3 177.5(3) . .
Cl2 U1 N3 96.61(7) 4_575 .
Cl2 U1 N3 96.61(7) . .
O6 U2 O5 176.8(6) . .
O6 U2 O7 86.9(4) . 4_575
O5 U2 O7 90.3(4) . 4_575
O6 U2 O7 86.9(4) . .
O5 U2 O7 90.3(4) . .
O7 U2 O7 51.0(4) 4_575 .
O6 U2 Cl4 87.8(4) . .
O5 U2 Cl4 95.4(5) . .
O7 U2 Cl4 153.92(18) 4_575 .
O7 U2 Cl4 153.92(18) . .
O6 U2 Cl3 91.81(9) . .
O5 U2 Cl3 88.51(9) . .
O7 U2 Cl3 70.30(19) 4_575 .
O7 U2 Cl3 121.26(19) . .
Cl4 U2 Cl3 84.40(7) . .
O6 U2 Cl3 91.81(9) . 4_575
O5 U2 Cl3 88.51(9) . 4_575
O7 U2 Cl3 121.26(19) 4_575 4_575
O7 U2 Cl3 70.30(19) . 4_575
Cl4 U2 Cl3 84.40(7) . 4_575
Cl3 U2 Cl3 168.08(14) . 4_575
O6 U2 N4 86.6(5) . .
O5 U2 N4 90.2(5) . .
O7 U2 N4 25.49(18) 4_575 .
O7 U2 N4 25.49(18) . .
Cl4 U2 N4 174.4(3) . .
Cl3 U2 N4 95.78(7) . .
Cl3 U2 N4 95.78(7) 4_575 .
N4 O7 U2 96.6(7) . .
N3 O3 U1 94.2(8) . .
C205 C204 C203 120.4(14) . .
C205 N2 C201 121.3(13) . .
C104 C103 C102 121.0(13) . .
C104 C103 Br1 119.0(10) . .
C102 C103 Br1 120.0(11) . .
C105 N1 C101 122.0(13) . .
O3 N3 O3 121.6(14) 4_575 .
O3 N3 O4 119.2(7) 4_575 .
O3 N3 O4 119.2(7) . .
O3 N3 U1 60.8(7) 4_575 .
O3 N3 U1 60.8(7) . .
O4 N3 U1 179.3(12) . .
O8 N4 O7 122.0(6) . .
O8 N4 O7 122.0(6) . 4_575
O7 N4 O7 115.9(13) . 4_575
O8 N4 U2 176.2(12) . .
O7 N4 U2 57.9(6) . .
O7 N4 U2 57.9(6) 4_575 .
C201 C202 C203 121.1(13) . .
N2 C205 C204 120.6(13) . .
C101 C102 C103 119.1(14) . .
C202 C203 C204 117.0(12) . .
C202 C203 Br2 121.1(10) . .
C204 C203 Br2 121.9(10) . .
C105 C104 C103 118.8(12) . .
N1 C105 C104 119.7(13) . .
N2 C201 C202 119.5(14) . .
C102 C101 N1 119.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.745(11) .
U1 O2 1.757(11) .
U1 O3 2.502(9) 4_575
U1 O3 2.502(9) .
U1 Cl1 2.686(4) .
U1 Cl2 2.710(3) 4_575
U1 Cl2 2.710(3) .
U1 N3 2.858(12) .
U2 O6 1.743(11) .
U2 O5 1.767(11) .
U2 O7 2.530(8) 4_575
U2 O7 2.530(8) .
U2 Cl4 2.649(5) .
U2 Cl3 2.738(3) .
U2 Cl3 2.738(3) 4_575
U2 N4 2.966(14) .
Br2 C203 1.850(12) .
Br1 C103 1.875(14) .
O7 N4 1.285(10) .
O3 N3 1.213(10) .
C204 C205 1.361(19) .
C204 C203 1.378(18) .
N2 C205 1.318(18) .
N2 C201 1.334(16) .
C103 C104 1.354(16) .
C103 C102 1.374(18) .
N1 C105 1.332(17) .
N1 C101 1.355(19) .
N3 O3 1.213(10) 4_575
N3 O4 1.244(16) .
N4 O8 1.215(16) .
N4 O7 1.285(10) 4_575
C202 C201 1.363(17) .
C202 C203 1.372(17) .
C102 C101 1.334(19) .
C104 C105 1.356(18) .
