#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221529.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_7221529
loop_
_publ_author_name
'Thangavelu, Sonia G.'
'Pope, Simon J. A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Synthetic, structural, and luminescence study of uranyl coordination
 polymers containing chelating terpyridine and trispyridyltriazine ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6236
_journal_paper_doi               10.1039/C5CE00984G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C46 H26 Cl2 N6 O12 U2'
_chemical_formula_sum            'C46 H26 Cl2 N6 O12 U2'
_chemical_formula_weight         1401.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2926(3)
_cell_length_b                   12.5893(5)
_cell_length_c                   18.6970(7)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      1.95
_cell_volume                     2176.81(14)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.135
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    7.627
_exptl_absorpt_correction_T_max  0.4664
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0143P)²+3.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5233
_reflns_number_total             6069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00984g2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221528--7221534.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7221529
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.428
_shelx_estimated_absorpt_t_max   0.466
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.34602(2) 0.86770(2) 0.40798(2) 0.01498(3) Uani 1 1 d . . . . .
O1 O 0.5226(2) 0.89007(15) 0.44949(10) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.1688(2) 0.85095(15) 0.36427(11) 0.0200(4) Uani 1 1 d . . . . .
O6 O 0.3315(2) 0.71685(15) 0.47362(11) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.2571(2) 1.06222(18) 0.41499(12) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.6504(3) 0.7372(2) 0.28952(13) 0.0431(7) Uani 1 1 d . . . . .
O5 O 0.1065(2) 0.65096(17) 0.46783(13) 0.0287(5) Uani 1 1 d . . . . .
C9 C 0.1737(3) 1.2167(2) 0.34845(18) 0.0286(7) Uani 1 1 d . . . . .
H9 H 0.1745 1.2583 0.3074 0.034 Uiso 1 1 calc R U . . .
O4 O 0.4353(2) 0.74882(15) 0.33193(10) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.2547(2) 0.92941(18) 0.52729(12) 0.0184(5) Uani 1 1 d . . . . .
N3 N 0.4072(2) 0.99403(19) 0.30692(13) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.2593(3) 1.1261(2) 0.35706(15) 0.0210(6) Uani 1 1 d . . . . .
C7 C 0.0883(3) 1.1816(2) 0.46225(17) 0.0251(6) Uani 1 1 d . . . . .
H7 H 0.0321 1.1996 0.4989 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1750(3) 1.0907(2) 0.46755(15) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.2151(3) 0.4606(2) 0.53407(15) 0.0196(6) Uani 1 1 d . . . . .
H23 H 0.1267 0.4549 0.5063 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1850(3) 1.0225(2) 0.53205(15) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.7353(3) 0.6225(2) 0.42203(15) 0.0219(6) Uani 1 1 d . . . . .
H17 H 0.7908 0.6839 0.4207 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2764(3) 0.8696(2) 0.58703(15) 0.0240(6) Uani 1 1 d . . . . .
H1 H 0.3283 0.8067 0.5847 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2370(3) 0.6455(2) 0.48666(15) 0.0208(6) Uani 1 1 d . . . . .
C11 C 0.3575(3) 1.0947(2) 0.30351(15) 0.0221(6) Uani 1 1 d . . . . .
C12 C 0.3970(3) 1.1660(3) 0.25152(17) 0.0299(7) Uani 1 1 d . . . . .
H12 H 0.3640 1.2358 0.2511 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5228(3) 0.5242(3) 0.38377(16) 0.0255(6) Uani 1 1 d . . . . .
C15 C 0.4948(3) 0.9623(2) 0.25765(16) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.5303 0.8932 0.2600 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2967(3) 0.5528(2) 0.53117(15) 0.0192(5) Uani 1 1 d . . . . .
C16 C 0.5623(3) 0.7068(2) 0.32921(16) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.1301(3) 1.0547(3) 0.59497(17) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.0804 1.1186 0.5966 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4850(3) 1.1320(3) 0.20098(17) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.5111 1.1782 0.1656 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0877(3) 1.2440(2) 0.40162(18) 0.0293(7) Uani 1 1 d . . . . .
H8 H 0.0296 1.3041 0.3966 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5340(3) 1.0287(3) 0.20353(16) 0.0278(7) Uani 1 1 d . . . . .
H14 H 0.5924 1.0038 0.1695 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6033(3) 0.6160(2) 0.37961(15) 0.0212(6) Uani 1 1 d . . . . .
C21 C 0.4301(3) 0.5597(2) 0.57194(17) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.1502(3) 0.9905(3) 0.65522(17) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.1131 1.0103 0.6977 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2258(3) 0.8968(3) 0.65152(17) 0.0287(7) Uani 1 1 d . . . . .
H2 H 0.2423 0.8530 0.6915 0.034 Uiso 1 1 calc R U . . .
Cl1A Cl 0.36160(11) 0.50129(8) 0.33081(7) 0.0412(3) Uani 0.8001(17) 1 d . . P A
1
Cl1B Cl 0.5600(4) 0.6507(3) 0.5889(3) 0.0412(3) Uani 0.1999(17) 1 d . . P A 2
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'
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 177.38(9) . .
O1 U1 O6 89.86(8) . .
O2 U1 O6 92.75(8) . .
O1 U1 O4 89.97(8) . .
O2 U1 O4 90.74(8) . .
O6 U1 O4 80.35(7) . .
O1 U1 N3 87.80(8) . .
O2 U1 N3 89.84(8) . .
O6 U1 N3 160.28(7) . .
O4 U1 N3 80.07(7) . .
O1 U1 N1 86.70(8) . .
O2 U1 N1 93.71(8) . .
O6 U1 N1 75.11(7) . .
O4 U1 N1 155.23(7) . .
N3 U1 N1 124.25(7) . .
O1 U1 N2 96.54(8) . .
O2 U1 N2 81.37(8) . .
O6 U1 N2 136.58(7) . .
O4 U1 N2 142.21(7) . .
N3 U1 N2 63.13(7) . .
N1 U1 N2 62.54(7) . .
C20 O6 U1 139.27(18) . .
C10 N2 C6 118.6(2) . .
C10 N2 U1 119.47(18) . .
C6 N2 U1 119.55(19) . .
C8 C9 C10 119.1(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C16 O4 U1 132.87(18) . .
C1 N1 C5 117.8(3) . .
C1 N1 U1 120.89(19) . .
C5 N1 U1 121.32(18) . .
C11 N3 C15 118.2(3) . .
C11 N3 U1 121.06(19) . .
C15 N3 U1 120.65(19) . .
N2 C10 C9 121.8(3) . .
N2 C10 C11 116.4(2) . .
C9 C10 C11 121.8(3) . .
C8 C7 C6 118.7(3) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
N2 C6 C7 121.9(3) . .
N2 C6 C5 116.5(2) . .
C7 C6 C5 121.6(3) . .
C17 C23 C22 120.3(3) 3_666 .
C17 C23 H23 119.9 3_666 .
C22 C23 H23 119.9 . .
N1 C5 C4 121.9(3) . .
N1 C5 C6 116.4(2) . .
C4 C5 C6 121.6(3) . .
C23 C17 C18 121.1(3) 3_666 .
C23 C17 H17 119.4 3_666 .
C18 C17 H17 119.4 . .
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
O5 C20 O6 125.1(3) . .
O5 C20 C22 120.0(3) . .
O6 C20 C22 114.9(2) . .
N3 C11 C12 121.6(3) . .
N3 C11 C10 116.9(3) . .
C12 C11 C10 121.5(3) . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C18 C19 C21 122.0(3) . 3_666
C18 C19 Cl1A 123.2(2) . .
C21 C19 Cl1A 114.7(2) 3_666 .
N3 C15 C14 122.6(3) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C21 C22 C23 119.4(3) . .
C21 C22 C20 120.9(3) . .
C23 C22 C20 119.7(2) . .
O3 C16 O4 124.3(3) . .
O3 C16 C18 118.4(3) . .
O4 C16 C18 117.3(3) . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C14 C13 C12 119.1(3) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C7 C8 C9 119.7(3) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C13 C14 C15 119.0(3) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C19 C18 C17 117.8(3) . .
C19 C18 C16 124.4(3) . .
C17 C18 C16 117.7(3) . .
C19 C21 C22 119.4(3) 3_666 .
C19 C21 Cl1B 103.2(2) 3_666 .
C22 C21 Cl1B 137.3(3) . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.7678(18) .
U1 O2 1.7782(18) .
U1 O6 2.2722(19) .
U1 O4 2.2763(19) .
U1 N3 2.576(2) .
U1 N1 2.583(2) .
U1 N2 2.592(2) .
O6 C20 1.296(3) .
N2 C10 1.351(4) .
N2 C6 1.351(4) .
O3 C16 1.219(4) .
O5 C20 1.231(3) .
C9 C8 1.379(5) .
C9 C10 1.391(4) .
C9 H9 0.9300 .
O4 C16 1.299(3) .
N1 C1 1.345(4) .
N1 C5 1.347(4) .
N3 C11 1.349(4) .
N3 C15 1.348(4) .
C10 C11 1.473(4) .
C7 C8 1.379(5) .
C7 C6 1.397(4) .
C7 H7 0.9300 .
C6 C5 1.475(4) .
C23 C17 1.381(4) 3_666
C23 C22 1.390(4) .
C23 H23 0.9300 .
C5 C4 1.388(4) .
C17 C23 1.381(4) 3_666
C17 C18 1.396(4) .
C17 H17 0.9300 .
C1 C2 1.380(4) .
C1 H1 0.9300 .
C20 C22 1.508(4) .
C11 C12 1.398(4) .
C12 C13 1.377(5) .
C12 H12 0.9300 .
C19 C18 1.383(4) .
C19 C21 1.386(4) 3_666
C19 Cl1A 1.737(3) .
C15 C14 1.388(4) .
C15 H15 0.9300 .
C22 C21 1.393(4) .
C16 C18 1.506(4) .
C4 C3 1.384(5) .
C4 H4 0.9300 .
C13 C14 1.378(5) .
C13 H13 0.9300 .
C8 H8 0.9300 .
C14 H14 0.9300 .
C21 C19 1.386(4) 3_666
C21 Cl1B 1.671(5) .
C3 C2 1.378(5) .
C3 H3 0.9300 .
C2 H2 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 N2 C10 C9 -3.5(4) . .
U1 N2 C10 C9 159.1(2) . .
C6 N2 C10 C11 176.4(2) . .
U1 N2 C10 C11 -21.0(3) . .
C8 C9 C10 N2 2.1(4) . .
C8 C9 C10 C11 -177.8(3) . .
C10 N2 C6 C7 2.6(4) . .
U1 N2 C6 C7 -160.0(2) . .
C10 N2 C6 C5 -175.5(2) . .
U1 N2 C6 C5 21.9(3) . .
C8 C7 C6 N2 -0.3(4) . .
C8 C7 C6 C5 177.7(3) . .
C1 N1 C5 C4 -3.3(4) . .
U1 N1 C5 C4 177.28(19) . .
C1 N1 C5 C6 174.4(2) . .
U1 N1 C5 C6 -5.0(3) . .
N2 C6 C5 N1 -11.1(3) . .
C7 C6 C5 N1 170.8(2) . .
N2 C6 C5 C4 166.6(2) . .
C7 C6 C5 C4 -11.5(4) . .
C5 N1 C1 C2 2.9(4) . .
U1 N1 C1 C2 -177.7(2) . .
U1 O6 C20 O5 -8.9(5) . .
U1 O6 C20 C22 173.75(19) . .
C15 N3 C11 C12 -1.3(4) . .
U1 N3 C11 C12 176.1(2) . .
C15 N3 C11 C10 178.6(2) . .
U1 N3 C11 C10 -4.0(3) . .
N2 C10 C11 N3 16.4(4) . .
C9 C10 C11 N3 -163.7(3) . .
N2 C10 C11 C12 -163.7(3) . .
C9 C10 C11 C12 16.2(4) . .
N3 C11 C12 C13 2.1(4) . .
C10 C11 C12 C13 -177.8(3) . .
C11 N3 C15 C14 -0.7(4) . .
U1 N3 C15 C14 -178.1(2) . .
C17 C23 C22 C21 1.2(4) 3_666 .
C17 C23 C22 C20 -176.1(3) 3_666 .
O5 C20 C22 C21 -159.3(3) . .
O6 C20 C22 C21 18.1(4) . .
O5 C20 C22 C23 18.0(4) . .
O6 C20 C22 C23 -164.6(3) . .
U1 O4 C16 O3 -99.4(4) . .
U1 O4 C16 C18 79.5(3) . .
N1 C5 C4 C3 1.5(4) . .
C6 C5 C4 C3 -176.1(3) . .
C11 C12 C13 C14 -0.9(5) . .
C6 C7 C8 C9 -1.1(4) . .
C10 C9 C8 C7 0.2(4) . .
C12 C13 C14 C15 -0.9(5) . .
N3 C15 C14 C13 1.8(5) . .
C21 C19 C18 C17 -0.2(4) 3_666 .
Cl1A C19 C18 C17 -176.3(2) . .
C21 C19 C18 C16 176.0(3) 3_666 .
Cl1A C19 C18 C16 -0.1(4) . .
C23 C17 C18 C19 0.9(4) 3_666 .
C23 C17 C18 C16 -175.6(3) 3_666 .
O3 C16 C18 C19 -126.0(4) . .
O4 C16 C18 C19 55.1(4) . .
O3 C16 C18 C17 50.2(4) . .
O4 C16 C18 C17 -128.7(3) . .
C23 C22 C21 C19 -1.9(4) . 3_666
C20 C22 C21 C19 175.4(3) . 3_666
C23 C22 C21 Cl1B -176.9(4) . .
C20 C22 C21 Cl1B 0.3(6) . .
C5 C4 C3 C2 0.8(4) . .
C4 C3 C2 C1 -1.2(4) . .
N1 C1 C2 C3 -0.6(4) . .
