#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:44:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517084.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_4517084
loop_
_publ_author_name
'Kerr, Andrew T.'
'Cahill, Christopher L.'
_publ_section_title
;
 Postsynthetic Rearrangement/Metalation as a Route to Bimetallic Uranyl
 Coordination Polymers: Syntheses, Structures, and Luminescence
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1914
_journal_paper_doi               10.1021/cg500050q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C12 H9 Ag N2 O7 U'
_chemical_formula_weight         639.11
_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_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.5197(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7921(3)
_cell_length_b                   18.1758(6)
_cell_length_c                   8.9442(3)
_cell_measurement_reflns_used    18930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.656
_cell_measurement_theta_min      4.473
_cell_volume                     1413.54(8)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker ApexII'
_exptl_absorpt_coefficient_mu    12.867
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.003
_exptl_crystal_description       Prisim
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.583
_refine_diff_density_min         -2.677
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0217
_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)+(0.0230P)²+1.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3715
_reflns_number_total             4005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500050q_si_002.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517084
_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.
;
_shelxl_version_number           2013-4
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
C1 C 0.9509(3) 0.39030(17) 0.5383(4) 0.0166(6) Uani 1 1 d . .
C2 C 0.9283(3) 0.30841(17) 0.5499(4) 0.0168(6) Uani 1 1 d . .
C3 C 0.8487(4) 0.27035(18) 0.4294(4) 0.0220(7) Uani 1 1 d . .
H3 H 0.8061 0.2952 0.3422 0.026 Uiso 1 1 calc R U
C4 C 0.8330(4) 0.19449(19) 0.4399(4) 0.0239(7) Uani 1 1 d . .
H4 H 0.7836 0.1688 0.3567 0.029 Uiso 1 1 calc R U
C5 C 0.9615(5) 0.19418(19) 0.6844(4) 0.0266(7) Uani 1 1 d . .
H5 H 0.9981 0.1687 0.7726 0.032 Uiso 1 1 calc R U
C6 C 0.9859(4) 0.26944(18) 0.6786(4) 0.0220(7) Uani 1 1 d . .
H6 H 1.0408 0.2936 0.7611 0.026 Uiso 1 1 calc R U
C7 C 0.5738(4) 0.71584(17) 0.4326(4) 0.0175(6) Uani 1 1 d . .
C8 C 0.6291(4) 0.79376(17) 0.4652(4) 0.0167(6) Uani 1 1 d . .
C9 C 0.5502(4) 0.85328(19) 0.3936(4) 0.0252(7) Uani 1 1 d . .
H9 H 0.4602 0.8460 0.3263 0.030 Uiso 1 1 calc R U
C10 C 0.6072(5) 0.9236(2) 0.4236(4) 0.0288(8) Uani 1 1 d . .
H10 H 0.5572 0.9632 0.3719 0.035 Uiso 1 1 calc R U
C11 C 0.7595(4) 0.80704(19) 0.5694(4) 0.0238(7) Uani 1 1 d . .
H11 H 0.8156 0.7682 0.6176 0.029 Uiso 1 1 calc R U
C12 C 0.8044(5) -0.1216(2) 0.6002(4) 0.0290(8) Uani 1 1 d . .
H12 H 0.8873 -0.1128 0.6755 0.035 Uiso 1 1 calc R U
N1 N 0.8864(4) 0.15699(15) 0.5660(3) 0.0242(6) Uani 1 1 d . .
N2 N 0.7336(4) -0.06382(17) 0.5261(3) 0.0277(7) Uani 1 1 d . .
O1 O 0.7743(3) 0.54431(14) 0.6488(3) 0.0288(6) Uani 1 1 d . .
O2 O 0.6307(3) 0.52774(14) 0.2555(3) 0.0262(6) Uani 1 1 d . .
O3 O 0.9330(3) 0.58205(13) 0.3812(3) 0.0220(5) Uani 1 1 d . .
O4 O 0.4528(3) 0.56465(14) 0.5003(3) 0.0277(6) Uani 1 1 d . .
O5 O 0.8526(3) 0.42458(13) 0.4493(3) 0.0239(5) Uani 1 1 d . .
O6 O 0.6784(3) 0.66703(14) 0.4467(3) 0.0276(6) Uani 1 1 d . .
O7 O 0.4345(3) 0.70585(14) 0.3976(3) 0.0331(6) Uani 1 1 d . .
Ag1 Ag 0.82908(5) 0.04329(2) 0.56901(4) 0.04326(10) Uani 1 1 d . .
U1 U 0.69782(2) 0.53474(2) 0.45392(2) 0.01234(4) Uani 1 1 d . .
H1 H 0.418(6) 0.608(3) 0.467(6) 0.059(17) Uiso 1 1 d . .
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'
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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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
O5 C1 O3 126.1(3) . 3_766
O5 C1 C2 116.7(3) . .
O3 C1 C2 117.2(3) 3_766 .
C3 C2 C6 118.3(3) . .
C3 C2 C1 119.8(3) . .
C6 C2 C1 121.8(3) . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
N1 C4 C3 122.3(3) . .
N1 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
N1 C5 C6 121.8(3) . .
N1 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C2 C6 C5 119.8(3) . .
C2 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
O7 C7 O6 126.9(3) . .
O7 C7 C8 117.8(3) . .
O6 C7 C8 115.3(3) . .
C11 C8 C9 118.7(3) . .
C11 C8 C7 120.2(3) . .
C9 C8 C7 121.1(3) . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N2 C10 C9 121.7(3) 1_565 .
N2 C10 H10 119.2 1_565 .
C9 C10 H10 119.2 . .
C12 C11 C8 119.0(3) 1_565 .
C12 C11 H11 120.5 1_565 .
C8 C11 H11 120.5 . .
N2 C12 C11 122.8(3) . 1_545
N2 C12 H12 118.6 . .
C11 C12 H12 118.6 1_545 .
C4 N1 C5 118.5(3) . .
C4 N1 Ag1 116.7(2) . .
C5 N1 Ag1 124.6(2) . .
C12 N2 C10 118.5(3) . 1_545
C12 N2 Ag1 118.9(3) . .
C10 N2 Ag1 122.6(3) 1_545 .
C1 O3 U1 129.8(2) 3_766 .
U1 O4 U1 114.86(11) 3_666 .
U1 O4 H1 125(4) 3_666 .
U1 O4 H1 116(4) . .
C1 O5 U1 137.5(2) . .
C7 O6 U1 138.3(2) . .
N1 Ag1 N2 166.39(12) . .
O1 U1 O2 176.67(12) . .
O1 U1 O4 92.64(12) . 3_666
O2 U1 O4 90.39(11) . 3_666
O1 U1 O4 91.62(12) . .
O2 U1 O4 90.90(12) . .
O4 U1 O4 65.14(11) 3_666 .
O1 U1 O6 86.79(11) . .
O2 U1 O6 91.86(10) . .
O4 U1 O6 138.05(8) 3_666 .
O4 U1 O6 72.95(8) . .
O1 U1 O3 90.83(11) . .
O2 U1 O3 85.86(11) . .
O4 U1 O3 149.47(8) 3_666 .
O4 U1 O3 145.08(9) . .
O6 U1 O3 72.42(8) . .
O1 U1 O5 88.04(11) . .
O2 U1 O5 91.59(10) . .
O4 U1 O5 72.27(9) 3_666 .
O4 U1 O5 137.34(8) . .
O6 U1 O5 149.43(8) . .
O3 U1 O5 77.56(8) . .
O1 U1 U1 92.53(9) . 3_666
O2 U1 U1 90.77(9) . 3_666
O4 U1 U1 32.61(6) 3_666 3_666
O4 U1 U1 32.53(6) . 3_666
O6 U1 U1 105.46(6) . 3_666
O3 U1 U1 175.93(6) . 3_666
O5 U1 U1 104.85(6) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.251(4) .
C1 O3 1.263(4) 3_766
C1 C2 1.507(4) .
C2 C3 1.381(5) .
C2 C6 1.382(5) .
C3 C4 1.390(5) .
C3 H3 0.9300 .
C4 N1 1.341(5) .
C4 H4 0.9300 .
C5 N1 1.345(5) .
C5 C6 1.387(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O7 1.232(4) .
C7 O6 1.271(4) .
C7 C8 1.512(4) .
C8 C11 1.387(5) .
C8 C9 1.389(5) .
C9 C10 1.385(5) .
C9 H9 0.9300 .
C10 N2 1.351(5) 1_565
C10 H10 0.9300 .
C11 C12 1.372(5) 1_565
C11 H11 0.9300 .
C12 N2 1.344(5) .
C12 C11 1.372(5) 1_545
C12 H12 0.9300 .
N1 Ag1 2.129(3) .
N2 C10 1.351(5) 1_545
N2 Ag1 2.132(3) .
O1 U1 1.782(3) .
O2 U1 1.790(3) .
O3 C1 1.263(4) 3_766
O3 U1 2.416(2) .
O4 U1 2.312(2) 3_666
O4 U1 2.318(2) .
O4 H1 0.88(5) .
O5 U1 2.425(2) .
O6 U1 2.411(3) .
U1 O4 2.312(2) 3_666
U1 U1 3.9019(2) 3_666
