#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336534.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_4336534
loop_
_publ_author_name
'Weiting Yang'
'Song Dang'
'Hao Wang'
'Tao Tian'
'Qing-Jiang Pan'
'Zhong-Ming Sun'
_publ_section_title
;
 Synthesis, Structures, and Properties of Uranyl Hybrids Constructed by a
 Variety of Mono- and Polycarboxylic Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12394
_journal_page_last               12402
_journal_paper_doi               10.1021/ic4012444
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C38 H29 N4 O8 U Zn'
_chemical_formula_weight         973.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.2910(10)
_cell_angle_beta                 102.2850(10)
_cell_angle_gamma                110.3550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4854(5)
_cell_length_b                   13.3798(7)
_cell_length_c                   15.5233(8)
_cell_measurement_reflns_used    4063
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.31
_cell_volume                     1714.00(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9565
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    5.479
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0305
_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)+(0.0366P)²+0.7460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                5973
_reflns_number_total             6721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4012444_si_002_8.cif
_cod_data_source_block           8
_cod_original_cell_volume        1714.00(15)
_cod_database_code               4336534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.712806(18) 0.569840(13) 0.524393(12) 0.01724(6) Uani 1 1 d .
Zn1 Zn 0.48917(6) 0.73552(4) 0.58655(4) 0.02225(13) Uani 1 1 d .
O1 O 0.7557(4) 0.5336(3) 0.6286(2) 0.0249(7) Uani 1 1 d .
O2 O 0.6874(4) 0.6147(3) 0.4233(2) 0.0250(7) Uani 1 1 d .
O3 O 0.8433(4) 0.7614(3) 0.6143(2) 0.0280(8) Uani 1 1 d .
O4 O 0.4969(3) 0.4056(2) 0.4497(2) 0.0199(7) Uani 1 1 d .
O5 O 0.7967(3) 0.4246(2) 0.4482(2) 0.0228(7) Uani 1 1 d .
O6 O 1.0069(4) 0.6319(3) 0.5503(2) 0.0280(8) Uani 1 1 d .
O7 O 0.7035(4) 0.8637(3) 0.6129(3) 0.0301(8) Uani 1 1 d .
C1 C 1.0606(5) 0.5602(4) 0.5292(3) 0.0193(10) Uani 1 1 d .
C2 C 0.8282(6) 0.8512(4) 0.6158(3) 0.0233(10) Uani 1 1 d .
C3 C 0.9713(6) 0.9497(4) 0.6215(3) 0.0254(11) Uani 1 1 d .
C4 C 1.1192(6) 0.9450(5) 0.6353(4) 0.0322(12) Uani 1 1 d .
H4 H 1.1307 0.8808 0.6425 0.039 Uiso 1 1 calc R
C5 C 1.2481(6) 1.0367(5) 0.6382(4) 0.0411(14) Uani 1 1 d .
H5 H 1.3469 1.0342 0.6481 0.049 Uiso 1 1 calc R
C6 C 1.2317(7) 1.1319(5) 0.6266(4) 0.0474(16) Uani 1 1 d .
H6 H 1.3190 1.1933 0.6288 0.057 Uiso 1 1 calc R
C7 C 1.0853(7) 1.1356(5) 0.6116(4) 0.0425(14) Uani 1 1 d .
H7 H 1.0737 1.1995 0.6034 0.051 Uiso 1 1 calc R
C8 C 0.9563(7) 1.0450(4) 0.6088(4) 0.0339(12) Uani 1 1 d .
H8 H 0.8578 1.0479 0.5983 0.041 Uiso 1 1 calc R
C9 C 0.3952(5) 0.7017(4) 0.3877(3) 0.0238(10) Uani 1 1 d .
H9 H 0.4607 0.6640 0.3835 0.029 Uiso 1 1 calc R
C10 C 0.2702(7) 0.7935(5) 0.4412(4) 0.0440(15) Uani 1 1 d .
H10 H 0.2345 0.8321 0.4825 0.053 Uiso 1 1 calc R
C11 C 0.2228(7) 0.7717(5) 0.3495(4) 0.0455(16) Uani 1 1 d .
H11 H 0.1496 0.7918 0.3156 0.055 Uiso 1 1 calc R
C12 C 0.2865(6) 0.6687(4) 0.2185(3) 0.0283(11) Uani 1 1 d .
C13 C 0.3100(6) 0.5719(4) 0.1886(4) 0.0327(12) Uani 1 1 d .
H13 H 0.3417 0.5380 0.2309 0.039 Uiso 1 1 calc R
C14 C 0.2853(6) 0.5266(4) 0.0946(4) 0.0314(12) Uani 1 1 d .
H14 H 0.3025 0.4624 0.0747 0.038 Uiso 1 1 calc R
C15 C 0.2353(6) 0.5744(4) 0.0288(3) 0.0287(11) Uani 1 1 d .
C16 C 0.2147(6) 0.6722(4) 0.0621(4) 0.0330(12) Uani 1 1 d .
H16 H 0.1839 0.7073 0.0206 0.040 Uiso 1 1 calc R
C17 C 0.2392(6) 0.7180(4) 0.1557(4) 0.0347(13) Uani 1 1 d .
H17 H 0.2234 0.7826 0.1761 0.042 Uiso 1 1 calc R
C18 C 0.2075(6) 0.5261(4) -0.0714(3) 0.0271(11) Uani 1 1 d .
C19 C 0.2867(7) 0.4635(5) -0.1030(4) 0.0405(14) Uani 1 1 d .
H19 H 0.3564 0.4490 -0.0607 0.049 Uiso 1 1 calc R
C20 C 0.2627(7) 0.4222(5) -0.1975(4) 0.0463(15) Uani 1 1 d .
H20 H 0.3180 0.3816 -0.2178 0.056 Uiso 1 1 calc R
C21 C 0.1578(7) 0.4410(5) -0.2612(4) 0.0408(14) Uani 1 1 d .
H21 H 0.1426 0.4136 -0.3243 0.049 Uiso 1 1 calc R
C22 C 0.0758(7) 0.5004(5) -0.2311(4) 0.0394(13) Uani 1 1 d .
H22 H 0.0032 0.5121 -0.2739 0.047 Uiso 1 1 calc R
C23 C 0.1012(6) 0.5428(5) -0.1369(4) 0.0345(12) Uani 1 1 d .
H23 H 0.0456 0.5835 -0.1172 0.041 Uiso 1 1 calc R
C24 C 0.5354(6) 0.9244(4) 0.7502(4) 0.0357(13) Uani 1 1 d .
H24 H 0.6277 0.9722 0.7434 0.043 Uiso 1 1 calc R
C25 C 0.4642(6) 0.9530(4) 0.8126(4) 0.0371(13) Uani 1 1 d .
H25 H 0.4977 1.0233 0.8555 0.044 Uiso 1 1 calc R
C26 C 0.3285(6) 0.7762(4) 0.7307(3) 0.0272(11) Uani 1 1 d .
H26 H 0.2507 0.7032 0.7082 0.033 Uiso 1 1 calc R
C27 C 0.2146(6) 0.8490(4) 0.8468(3) 0.0273(11) Uani 1 1 d .
C28 C 0.2569(6) 0.9201(4) 0.9357(3) 0.0294(11) Uani 1 1 d .
H28 H 0.3604 0.9732 0.9654 0.035 Uiso 1 1 calc R
C29 C 0.1424(6) 0.9109(4) 0.9800(3) 0.0289(11) Uani 1 1 d .
H29 H 0.1704 0.9589 1.0397 0.035 Uiso 1 1 calc R
C30 C -0.0143(6) 0.8314(4) 0.9370(3) 0.0282(11) Uani 1 1 d .
C31 C -0.0512(6) 0.7620(4) 0.8465(3) 0.0302(12) Uani 1 1 d .
H31 H -0.1543 0.7084 0.8160 0.036 Uiso 1 1 calc R
C32 C 0.0596(6) 0.7710(4) 0.8020(3) 0.0317(12) Uani 1 1 d .
H32 H 0.0314 0.7248 0.7416 0.038 Uiso 1 1 calc R
C33 C -0.1348(6) 0.8200(4) 0.9858(4) 0.0331(12) Uani 1 1 d .
C34 C -0.2945(7) 0.7807(5) 0.9372(4) 0.0430(14) Uani 1 1 d .
H34 H -0.3264 0.7623 0.8729 0.052 Uiso 1 1 calc R
C35 C -0.4077(7) 0.7682(5) 0.9831(5) 0.0496(17) Uani 1 1 d .
H35 H -0.5142 0.7414 0.9494 0.059 Uiso 1 1 calc R
C36 C -0.3611(8) 0.7960(5) 1.0794(5) 0.0553(18) Uani 1 1 d .
H36 H -0.4363 0.7866 1.1103 0.066 Uiso 1 1 calc R
C37 C -0.2044(8) 0.8370(6) 1.1281(5) 0.0524(17) Uani 1 1 d .
H37 H -0.1730 0.8576 1.1926 0.063 Uiso 1 1 calc R
C38 C -0.0917(7) 0.8484(5) 1.0828(4) 0.0423(14) Uani 1 1 d .
H38 H 0.0144 0.8754 1.1172 0.051 Uiso 1 1 calc R
N1 N 0.3798(5) 0.7505(3) 0.4659(3) 0.0276(9) Uani 1 1 d .
N2 N 0.3042(5) 0.7131(4) 0.3144(3) 0.0283(9) Uani 1 1 d .
N3 N 0.4480(5) 0.8123(3) 0.6982(3) 0.0269(9) Uani 1 1 d .
N4 N 0.3329(5) 0.8581(3) 0.8003(3) 0.0261(9) Uani 1 1 d .
O1W O 0.5339(9) 0.6007(6) 0.7416(5) 0.129(3) 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
O1 U1 O2 175.04(14) . .
O1 U1 O4 91.72(13) . 2_666
O2 U1 O4 91.41(13) . 2_666
O1 U1 O4 93.36(13) . .
O2 U1 O4 91.27(13) . .
O4 U1 O4 72.10(12) 2_666 .
O1 U1 O3 88.92(13) . .
O2 U1 O3 87.71(13) . .
O4 U1 O3 81.93(11) 2_666 .
O4 U1 O3 153.98(11) . .
O1 U1 O5 88.28(12) . .
O2 U1 O5 91.56(12) . .
O4 U1 O5 142.71(10) 2_666 .
O4 U1 O5 70.68(10) . .
O3 U1 O5 135.33(10) . .
O1 U1 O6 83.69(13) . .
O2 U1 O6 91.78(13) . .
O4 U1 O6 153.06(10) 2_666 .
O4 U1 O6 134.53(10) . .
O3 U1 O6 71.49(10) . .
O5 U1 O6 63.89(9) . .
O1 U1 U1 93.15(10) . 2_666
O2 U1 U1 91.66(10) . 2_666
O4 U1 U1 36.41(7) 2_666 2_666
O4 U1 U1 35.69(7) . 2_666
O3 U1 U1 118.33(8) . 2_666
O5 U1 U1 106.34(7) . 2_666
O6 U1 U1 169.73(7) . 2_666
O4 Zn1 N3 131.61(16) 2_666 .
O4 Zn1 N1 104.28(14) 2_666 .
N3 Zn1 N1 114.35(16) . .
O4 Zn1 O7 110.11(13) 2_666 .
N3 Zn1 O7 93.58(15) . .
N1 Zn1 O7 96.75(16) . .
C2 O3 U1 138.2(3) . .
Zn1 O4 U1 125.60(15) 2_666 2_666
Zn1 O4 U1 122.75(14) 2_666 .
U1 O4 U1 107.90(12) 2_666 .
C1 O5 U1 120.6(3) 2_766 .
C1 O6 U1 119.7(3) . .
C2 O7 Zn1 124.1(3) . .
O6 C1 O5 126.7(4) . 2_766
O6 C1 C1 117.1(5) . 2_766
O5 C1 C1 116.2(5) 2_766 2_766
O7 C2 O3 124.7(5) . .
O7 C2 C3 118.2(4) . .
O3 C2 C3 117.1(4) . .
C8 C3 C4 119.2(5) . .
C8 C3 C2 119.7(4) . .
C4 C3 C2 121.0(5) . .
C5 C4 C3 119.5(5) . .
C6 C5 C4 120.6(5) . .
C7 C6 C5 119.7(6) . .
C8 C7 C6 120.1(6) . .
C7 C8 C3 120.8(5) . .
N1 C9 N2 111.4(4) . .
C11 C10 N1 110.0(5) . .
C10 C11 N2 106.4(5) . .
C17 C12 C13 120.2(5) . .
C17 C12 N2 120.3(4) . .
C13 C12 N2 119.5(5) . .
C12 C13 C14 119.0(5) . .
C13 C14 C15 122.1(5) . .
C16 C15 C14 117.0(5) . .
C16 C15 C18 120.6(5) . .
C14 C15 C18 122.4(4) . .
C17 C16 C15 121.3(5) . .
C12 C17 C16 120.5(5) . .
C23 C18 C19 117.8(5) . .
C23 C18 C15 120.6(4) . .
C19 C18 C15 121.6(5) . .
C18 C19 C20 120.6(5) . .
C21 C20 C19 120.5(5) . .
C22 C21 C20 119.6(5) . .
C21 C22 C23 119.9(5) . .
C18 C23 C22 121.6(5) . .
C25 C24 N3 108.8(5) . .
C24 C25 N4 106.9(4) . .
N3 C26 N4 111.7(4) . .
C28 C27 C32 120.4(5) . .
C28 C27 N4 119.3(4) . .
C32 C27 N4 120.2(4) . .
C27 C28 C29 119.0(5) . .
C28 C29 C30 121.7(5) . .
C29 C30 C31 117.0(5) . .
C29 C30 C33 121.4(5) . .
C31 C30 C33 121.6(5) . .
C32 C31 C30 121.8(5) . .
C31 C32 C27 120.0(5) . .
C34 C33 C38 117.5(5) . .
C34 C33 C30 121.3(5) . .
C38 C33 C30 121.2(5) . .
C33 C34 C35 121.2(6) . .
C36 C35 C34 119.8(6) . .
C37 C36 C35 119.6(6) . .
C36 C37 C38 120.8(6) . .
C37 C38 C33 121.1(6) . .
C9 N1 C10 105.7(4) . .
C9 N1 Zn1 119.9(3) . .
C10 N1 Zn1 134.0(3) . .
C9 N2 C11 106.4(4) . .
C9 N2 C12 127.4(4) . .
C11 N2 C12 126.0(4) . .
C26 N3 C24 105.8(4) . .
C26 N3 Zn1 129.7(3) . .
C24 N3 Zn1 124.0(4) . .
C26 N4 C25 106.7(4) . .
C26 N4 C27 126.0(4) . .
C25 N4 C27 127.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.791(3) .
U1 O2 1.794(3) .
U1 O4 2.228(3) 2_666
U1 O4 2.267(3) .
U1 O3 2.363(3) .
U1 O5 2.511(3) .
U1 O6 2.530(3) .
U1 U1 3.6348(4) 2_666
Zn1 O4 1.911(3) 2_666
Zn1 N3 2.005(4) .
Zn1 N1 2.026(4) .
Zn1 O7 2.041(3) .
O3 C2 1.255(5) .
O4 Zn1 1.911(3) 2_666
O4 U1 2.228(3) 2_666
O5 C1 1.255(5) 2_766
O6 C1 1.250(5) .
O7 C2 1.244(5) .
C1 O5 1.255(5) 2_766
C1 C1 1.545(8) 2_766
C2 C3 1.498(7) .
C3 C8 1.379(7) .
C3 C4 1.399(7) .
C4 C5 1.383(8) .
C5 C6 1.379(8) .
C6 C7 1.379(8) .
C7 C8 1.375(8) .
C9 N1 1.314(6) .
C9 N2 1.345(6) .
C10 C11 1.332(8) .
C10 N1 1.378(6) .
C11 N2 1.389(6) .
C12 C17 1.372(7) .
C12 C13 1.389(7) .
C12 N2 1.430(6) .
C13 C14 1.391(7) .
C14 C15 1.399(7) .
C15 C16 1.397(7) .
C15 C18 1.478(7) .
C16 C17 1.385(7) .
C18 C23 1.385(7) .
C18 C19 1.389(7) .
C19 C20 1.390(8) .
C20 C21 1.376(8) .
C21 C22 1.371(8) .
C22 C23 1.386(7) .
C24 C25 1.358(7) .
C24 N3 1.387(6) .
C25 N4 1.377(7) .
C26 N3 1.318(6) .
C26 N4 1.347(6) .
C27 C28 1.382(6) .
C27 C32 1.387(7) .
C27 N4 1.443(6) .
C28 C29 1.389(7) .
C29 C30 1.400(7) .
C30 C31 1.403(7) .
C30 C33 1.484(7) .
C31 C32 1.361(7) .
C33 C34 1.390(8) .
C33 C38 1.401(8) .
C34 C35 1.392(8) .
C35 C36 1.392(9) .
C36 C37 1.363(9) .
C37 C38 1.383(8) .
