#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:44:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347924.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_4347924
loop_
_publ_author_name
'Zhao, Ran'
'Mei, Lei'
'Wang, Lin'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 Copper/Zinc-Directed Heterometallic Uranyl-Organic Polycatenating
 Frameworks: Synthesis, Characterization, and Anion-Dependent Structural
 Regulation.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10125
_journal_page_last               10134
_journal_paper_doi               10.1021/acs.inorgchem.6b00786
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C24 H12 N4 O10 U Zn'
_chemical_formula_weight         819.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.498(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4301(3)
_cell_length_b                   26.2700(3)
_cell_length_c                   15.4596(3)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.98
_cell_volume                     6491.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    5.773
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             3088
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0291
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4936
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00786_si_002.cif
_cod_data_source_block           1-Zn
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.149576(11) 0.737906(7) 0.584168(13) 0.02472(8) Uani 1 1 d .
Zn1 Zn 0.26599(3) 0.469986(19) 0.50064(4) 0.02265(13) Uani 1 1 d .
N2 N 0.3899(2) 0.44385(14) 0.5635(3) 0.0248(9) Uani 1 1 d .
N1 N 0.3364(2) 0.53793(15) 0.5641(3) 0.0263(9) Uani 1 1 d .
C24 C 0.1415(3) 0.6865(2) -0.2590(4) 0.0326(12) Uani 1 1 d .
N4 N 0.2011(2) 0.59796(15) -0.0537(3) 0.0270(9) Uani 1 1 d .
C22 C 0.1421(3) 0.66197(19) -0.1719(4) 0.0307(12) Uani 1 1 d .
N3 N 0.2156(2) 0.54772(15) 0.0992(3) 0.0250(9) Uani 1 1 d .
C4 C 0.4717(3) 0.57449(19) 0.6184(4) 0.0342(13) Uani 1 1 d .
H4 H 0.5295 0.5706 0.6428 0.041 Uiso 1 1 calc R
C23 C 0.1929(3) 0.61987(18) -0.1350(3) 0.0297(12) Uani 1 1 d .
H23 H 0.2225 0.6064 -0.1682 0.036 Uiso 1 1 calc R
C8 C 0.4929(3) 0.37923(18) 0.5931(4) 0.0331(12) Uani 1 1 d .
C1 C 0.3077(3) 0.67838(17) 0.5526(3) 0.0244(11) Uani 1 1 d .
C16 C 0.1741(3) 0.5922(2) 0.0854(4) 0.0357(13) Uani 1 1 d .
C3 C 0.4357(3) 0.62336(19) 0.6043(4) 0.0330(12) Uani 1 1 d .
H3 H 0.4691 0.6523 0.6164 0.040 Uiso 1 1 calc R
C6 C 0.3028(3) 0.58374(17) 0.5534(3) 0.0250(11) Uani 1 1 d .
H6 H 0.2450 0.5867 0.5323 0.030 Uiso 1 1 calc R
C11 C 0.4508(3) 0.47934(18) 0.5998(3) 0.0243(11) Uani 1 1 d .
C5 C 0.4203(3) 0.53277(17) 0.5957(3) 0.0221(10) Uani 1 1 d .
C12 C 0.4112(3) 0.39543(18) 0.5608(4) 0.0292(11) Uani 1 1 d .
H12 H 0.3689 0.3714 0.5359 0.035 Uiso 1 1 calc R
C2 C 0.3508(3) 0.62742(18) 0.5726(3) 0.0249(11) Uani 1 1 d .
C17 C 0.1481(4) 0.6115(2) 0.1522(4) 0.0557(19) Uani 1 1 d .
H17 H 0.1178 0.6417 0.1412 0.067 Uiso 1 1 calc R
C9 C 0.5561(3) 0.4153(2) 0.6301(4) 0.0394(14) Uani 1 1 d .
H9 H 0.6120 0.4058 0.6523 0.047 Uiso 1 1 calc R
C19 C 0.1587(3) 0.61780(19) -0.0054(3) 0.0296(12) Uani 1 1 d .
C14 C 0.2097(3) 0.5407(2) 0.2510(4) 0.0332(12) Uani 1 1 d .
C18 C 0.1679(4) 0.5853(2) 0.2358(4) 0.0553(18) Uani 1 1 d .
H18 H 0.1522 0.5985 0.2822 0.066 Uiso 1 1 calc R
C10 C 0.5337(3) 0.4660(2) 0.6333(4) 0.0382(14) Uani 1 1 d .
H10 H 0.5749 0.4908 0.6580 0.046 Uiso 1 1 calc R
C15 C 0.2327(3) 0.52269(19) 0.1804(3) 0.0308(12) Uani 1 1 d .
H15 H 0.2612 0.4919 0.1897 0.037 Uiso 1 1 calc R
C13 C 0.2324(3) 0.5104(2) 0.3400(4) 0.0372(13) Uani 1 1 d .
C20 C 0.1054(3) 0.6585(2) -0.0386(4) 0.0404(14) Uani 1 1 d .
H20 H 0.0747 0.6706 -0.0056 0.048 Uiso 1 1 calc R
C21 C 0.0985(3) 0.6812(2) -0.1222(4) 0.0386(14) Uani 1 1 d .
H21 H 0.0644 0.7095 -0.1447 0.046 Uiso 1 1 calc R
C7 C 0.5103(4) 0.3239(2) 0.5819(4) 0.0397(14) Uani 1 1 d .
O1 O 0.2325(2) 0.67925(12) 0.5430(3) 0.0336(8) Uani 1 1 d .
O2 O 0.3485(2) 0.71646(12) 0.5458(2) 0.0312(8) Uani 1 1 d .
O4 O 0.0580(2) 0.70733(13) 0.5059(3) 0.0389(9) Uani 1 1 d .
O3 O 0.2426(2) 0.76777(14) 0.6605(3) 0.0415(10) Uani 1 1 d .
O7 O 0.2924(2) 0.47995(16) 0.3610(3) 0.0459(10) Uani 1 1 d .
O10 O 0.1035(2) 0.72842(14) -0.2856(3) 0.0435(10) Uani 1 1 d .
O9 O 0.1777(2) 0.66566(14) -0.3052(3) 0.0444(10) Uani 1 1 d .
O8 O 0.1928(2) 0.51738(15) 0.3910(2) 0.0438(10) Uani 1 1 d .
O5 O 0.5853(2) 0.31414(13) 0.5950(3) 0.0421(10) Uani 1 1 d .
O6 O 0.4549(3) 0.29325(16) 0.5641(4) 0.0778(16) Uani 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'
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'
Zn Zn 0.2839 1.4301 '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
O3 U1 O4 178.44(16) . .
O3 U1 O5 84.81(15) . 3_455
O4 U1 O5 96.35(15) . 3_455
O3 U1 O2 91.31(15) . 7_566
O4 U1 O2 87.93(14) . 7_566
O5 U1 O2 78.14(12) 3_455 7_566
O3 U1 O1 88.44(15) . .
O4 U1 O1 90.12(14) . .
O5 U1 O1 160.08(12) 3_455 .
O2 U1 O1 83.31(11) 7_566 .
O3 U1 O10 90.59(16) . 1_556
O4 U1 O10 90.75(15) . 1_556
O5 U1 O10 72.87(12) 3_455 1_556
O2 U1 O10 150.65(11) 7_566 1_556
O1 U1 O10 126.02(11) . 1_556
O3 U1 O9 90.16(16) . 1_556
O4 U1 O9 90.00(15) . 1_556
O5 U1 O9 125.35(12) 3_455 1_556
O2 U1 O9 156.49(11) 7_566 1_556
O1 U1 O9 73.28(11) . 1_556
O10 U1 O9 52.76(11) 1_556 1_556
O3 U1 C24 89.14(17) . 1_556
O4 U1 C24 91.69(16) . 1_556
O5 U1 C24 99.16(14) 3_455 1_556
O2 U1 C24 177.21(13) 7_566 1_556
O1 U1 C24 99.45(13) . 1_556
O10 U1 C24 26.58(12) 1_556 1_556
O9 U1 C24 26.24(12) 1_556 1_556
O8 Zn1 N3 115.32(15) . 6_566
O8 Zn1 N2 139.16(14) . .
N3 Zn1 N2 104.07(15) 6_566 .
O8 Zn1 N4 97.19(16) . 6_566
N3 Zn1 N4 77.71(14) 6_566 6_566
N2 Zn1 N4 101.40(15) . 6_566
O8 Zn1 N1 85.89(15) . .
N3 Zn1 N1 100.38(15) 6_566 .
N2 Zn1 N1 76.54(14) . .
N4 Zn1 N1 176.84(16) 6_566 .
O8 Zn1 O7 58.36(14) . .
N3 Zn1 O7 165.56(14) 6_566 .
N2 Zn1 O7 85.50(14) . .
N4 Zn1 O7 89.90(14) 6_566 .
N1 Zn1 O7 92.30(14) . .
O8 Zn1 C13 29.22(15) . .
N3 Zn1 C13 143.46(17) 6_566 .
N2 Zn1 C13 112.48(17) . .
N4 Zn1 C13 94.98(16) 6_566 .
N1 Zn1 C13 88.05(16) . .
O7 Zn1 C13 29.17(15) . .
C12 N2 C11 119.2(4) . .
C12 N2 Zn1 123.2(3) . .
C11 N2 Zn1 117.3(3) . .
C6 N1 C5 120.0(4) . .
C6 N1 Zn1 123.4(3) . .
C5 N1 Zn1 114.7(3) . .
O9 C24 O10 120.8(5) . .
O9 C24 C22 120.3(5) . .
O10 C24 C22 118.9(4) . .
O9 C24 U1 60.7(3) . 1_554
O10 C24 U1 60.3(3) . 1_554
C22 C24 U1 175.9(4) . 1_554
C23 N4 C19 118.5(4) . .
C23 N4 Zn1 125.5(3) . 6_565
C19 N4 Zn1 115.7(3) . 6_565
C21 C22 C23 117.8(4) . .
C21 C22 C24 122.8(4) . .
C23 C22 C24 119.3(4) . .
C15 N3 C16 118.6(4) . .
C15 N3 Zn1 124.8(3) . 6_565
C16 N3 Zn1 115.6(3) . 6_565
C5 C4 C3 119.0(4) . .
N4 C23 C22 122.7(4) . .
C12 C8 C9 118.3(4) . .
C12 C8 C7 118.9(5) . .
C9 C8 C7 122.7(5) . .
O2 C1 O1 124.9(4) . .
O2 C1 C2 118.3(4) . .
O1 C1 C2 116.8(4) . .
N3 C16 C17 121.2(5) . .
N3 C16 C19 115.3(4) . .
C17 C16 C19 123.5(5) . .
C2 C3 C4 118.6(5) . .
N1 C6 C2 121.9(4) . .
N2 C11 C10 121.0(4) . .
N2 C11 C5 114.9(4) . .
C10 C11 C5 124.0(4) . .
N1 C5 C4 121.0(4) . .
N1 C5 C11 115.2(4) . .
C4 C5 C11 123.7(4) . .
N2 C12 C8 123.1(5) . .
C3 C2 C6 119.3(4) . .
C3 C2 C1 121.6(5) . .
C6 C2 C1 119.0(4) . .
C16 C17 C18 118.8(5) . .
C8 C9 C10 118.6(4) . .
N4 C19 C20 122.2(4) . .
N4 C19 C16 114.7(4) . .
C20 C19 C16 123.2(4) . .
C18 C14 C15 117.6(5) . .
C18 C14 C13 123.2(5) . .
C15 C14 C13 119.2(5) . .
C14 C18 C17 120.8(5) . .
C11 C10 C9 119.8(5) . .
N3 C15 C14 122.9(5) . .
O8 C13 O7 122.9(5) . .
O8 C13 C14 119.4(5) . .
O7 C13 C14 117.7(5) . .
O8 C13 Zn1 54.3(3) . .
O7 C13 Zn1 68.7(3) . .
C14 C13 Zn1 172.1(4) . .
C19 C20 C21 118.5(4) . .
C22 C21 C20 120.2(5) . .
O6 C7 O5 125.8(5) . .
O6 C7 C8 119.4(5) . .
O5 C7 C8 114.8(5) . .
C1 O1 U1 134.3(3) . .
C1 O2 U1 132.7(3) . 7_566
C13 O7 Zn1 82.1(3) . .
C24 O10 U1 93.1(3) . 1_554
C24 O9 U1 93.1(3) . 1_554
C13 O8 Zn1 96.5(3) . .
C7 O5 U1 131.0(4) . 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 1.764(4) .
U1 O4 1.766(4) .
U1 O5 2.333(3) 3_455
U1 O2 2.352(3) 7_566
U1 O1 2.367(3) .
U1 O10 2.460(4) 1_556
U1 O9 2.469(3) 1_556
U1 C24 2.827(5) 1_556
Zn1 O8 2.080(4) .
Zn1 N3 2.092(4) 6_566
Zn1 N2 2.099(4) .
Zn1 N4 2.101(4) 6_566
Zn1 N1 2.167(4) .
Zn1 O7 2.394(4) .
Zn1 C13 2.546(5) .
N2 C12 1.331(6) .
N2 C11 1.355(6) .
N1 C6 1.320(6) .
N1 C5 1.350(5) .
C24 O9 1.252(6) .
C24 O10 1.267(6) .
C24 C22 1.488(7) .
C24 U1 2.827(5) 1_554
N4 C23 1.337(6) .
N4 C19 1.347(6) .
N4 Zn1 2.101(4) 6_565
C22 C21 1.374(6) .
C22 C23 1.390(7) .
N3 C15 1.340(6) .
N3 C16 1.344(6) .
N3 Zn1 2.092(4) 6_565
C4 C5 1.370(7) .
C4 C3 1.407(7) .
C8 C12 1.374(6) .
C8 C9 1.391(7) .
C8 C7 1.509(7) .
C1 O2 1.255(5) .
C1 O1 1.260(5) .
C1 C2 1.505(6) .
C16 C17 1.380(7) .
C16 C19 1.482(7) .
C3 C2 1.365(6) .
C6 C2 1.381(6) .
C11 C10 1.372(6) .
C11 C5 1.493(6) .
C17 C18 1.381(8) .
C9 C10 1.395(7) .
C19 C20 1.375(7) .
C14 C18 1.349(8) .
C14 C15 1.389(7) .
C14 C13 1.499(7) .
C13 O8 1.251(6) .
C13 O7 1.252(6) .
C20 C21 1.384(7) .
C7 O6 1.202(7) .
C7 O5 1.267(6) .
O2 U1 2.352(3) 7_566
O10 U1 2.460(3) 1_554
O9 U1 2.469(3) 1_554
O5 U1 2.333(3) 3_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.495 0.013 0.015 2044 444 ' '
