#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:44:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347923.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_4347923
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 Cu N4 O10 U'
_chemical_formula_weight         817.95
_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                 114.995(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4935(9)
_cell_length_b                   26.0116(8)
_cell_length_c                   15.8081(8)
_cell_measurement_reflns_used    12474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     6519.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    5.665
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_refine_diff_density_max         2.750
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1129P)²+65.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                4658
_reflns_number_total             5571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00786_si_002.cif
_cod_data_source_block           1-Cu
_cod_original_cell_volume        6519.5(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347923
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 0.64677(2) 0.734702(14) 0.57713(3) 0.02803(19) Uani 1 1 d .
Cu1 Cu 0.75966(8) 0.47113(5) 0.48597(8) 0.0303(3) Uani 1 1 d .
C1 C 0.9321(7) 0.6196(4) 0.6005(8) 0.038(3) Uani 1 1 d .
H1 H 0.9671 0.6483 0.6174 0.045 Uiso 1 1 calc R
N3 N 0.6951(6) 0.4069(3) 0.4321(6) 0.032(2) Uani 1 1 d .
C4 C 0.9652(7) 0.5708(4) 0.6137(9) 0.043(3) Uani 1 1 d .
H4 H 1.0234 0.5661 0.6431 0.051 Uiso 1 1 calc R
N4 N 0.7169(6) 0.4547(4) 0.5857(6) 0.039(2) Uani 1 1 d .
C7 C 0.7965(6) 0.5817(4) 0.5340(7) 0.028(2) Uani 1 1 d .
H7 H 0.7381 0.5854 0.5073 0.034 Uiso 1 1 calc R
N1 N 0.8830(5) 0.4399(3) 0.5483(6) 0.033(2) Uani 1 1 d .
C9 C 1.0288(8) 0.4610(5) 0.6280(9) 0.048(3) Uani 1 1 d .
H9 H 1.0706 0.4854 0.6566 0.058 Uiso 1 1 calc R
N2 N 0.8295(5) 0.5342(3) 0.5443(6) 0.0302(19) Uani 1 1 d .
C12 C 0.6390(7) 0.3427(4) 0.3162(8) 0.036(3) Uani 1 1 d .
C15 C 0.8032(7) 0.6767(4) 0.5451(6) 0.027(2) Uani 1 1 d .
C19 C 0.6728(8) 0.4098(5) 0.5703(8) 0.042(3) Uani 1 1 d .
C21 C 0.7398(8) 0.4795(5) 0.6661(8) 0.045(3) Uani 1 1 d .
H21 H 0.7715 0.5095 0.6763 0.054 Uiso 1 1 calc R
C22 C 0.8455(6) 0.6247(4) 0.5614(7) 0.028(2) Uani 1 1 d .
C25 C 0.6877(6) 0.3869(4) 0.3526(7) 0.033(2) Uani 1 1 d .
H25 H 0.7152 0.4023 0.3201 0.039 Uiso 1 1 calc R
C26 C 0.9868(7) 0.3757(4) 0.5835(9) 0.039(3) Uani 1 1 d .
C27 C 0.5965(8) 0.3208(5) 0.3634(8) 0.043(3) Uani 1 1 d .
H27 H 0.5624 0.2921 0.3390 0.051 Uiso 1 1 calc R
C28 C 0.9060(7) 0.3914(4) 0.5472(9) 0.041(3) Uani 1 1 d .
H28 H 0.8640 0.3669 0.5197 0.049 Uiso 1 1 calc R
C30 C 0.6723(12) 0.4195(7) 0.7191(11) 0.079(5) Uani 1 1 d .
H30 H 0.6548 0.4082 0.7639 0.094 Uiso 1 1 calc R
C32 C 0.9124(6) 0.5284(4) 0.5834(7) 0.030(2) Uani 1 1 d .
C34 C 0.6052(8) 0.3417(5) 0.4469(9) 0.049(3) Uani 1 1 d .
H34 H 0.5772 0.3273 0.4797 0.059 Uiso 1 1 calc R
C35 C 1.0482(8) 0.4113(5) 0.6236(10) 0.053(3) Uani 1 1 d .
H35 H 1.1044 0.4012 0.6485 0.064 Uiso 1 1 calc R
C37 C 0.6565(8) 0.3848(4) 0.4820(7) 0.037(3) Uani 1 1 d .
C38 C 0.9437(7) 0.4744(4) 0.5880(8) 0.035(2) Uani 1 1 d .
C39 C 1.0060(8) 0.3188(5) 0.5743(10) 0.048(3) Uani 1 1 d .
O1 O 0.7392(5) 0.7632(3) 0.6563(6) 0.045(2) Uani 1 1 d .
O4 O 0.8459(5) 0.7146(3) 0.5434(5) 0.0347(17) Uani 1 1 d .
O2 O 0.5556(5) 0.7050(3) 0.4966(6) 0.0413(19) Uani 1 1 d .
O3 O 0.7284(5) 0.6772(3) 0.5341(6) 0.0377(18) Uani 1 1 d .
O7 O 0.6762(6) 0.3392(3) 0.1863(6) 0.050(2) Uani 1 1 d .
O8 O 0.5997(6) 0.2760(3) 0.2024(6) 0.045(2) Uani 1 1 d .
O5 O 1.0802(6) 0.3095(3) 0.5856(6) 0.048(2) Uani 1 1 d .
C40 C 0.6384(7) 0.3181(5) 0.2299(8) 0.038(3) Uani 1 1 d .
O6 O 0.9498(7) 0.2865(4) 0.5556(10) 0.081(4) Uani 1 1 d .
C41 C 0.6488(12) 0.3901(7) 0.6356(10) 0.078(5) Uani 1 1 d .
H41 H 0.6190 0.3594 0.6262 0.093 Uiso 1 1 calc R
C43 C 0.7473(9) 0.4954(6) 0.8269(10) 0.052(3) Uani 1 1 d .
C42 C 0.7174(10) 0.4616(6) 0.7355(9) 0.057(4) Uani 1 1 d .
O10 O 0.7023(7) 0.4888(4) 0.8685(6) 0.071(3) Uani 1 1 d .
O9 O 0.8056(7) 0.5235(5) 0.8433(7) 0.075(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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 178.4(4) . .
O1 U1 O5 86.3(3) . 3_455
O2 U1 O5 95.1(4) . 3_455
O1 U1 O3 89.2(3) . .
O2 U1 O3 89.2(3) . .
O5 U1 O3 159.5(3) 3_455 .
O1 U1 O4 89.5(3) . 7_666
O2 U1 O4 90.2(3) . 7_666
O5 U1 O4 77.1(3) 3_455 7_666
O3 U1 O4 82.9(3) . 7_666
O1 U1 O8 89.7(4) . 6_566
O2 U1 O8 91.4(3) . 6_566
O5 U1 O8 72.5(3) 3_455 6_566
O3 U1 O8 127.6(3) . 6_566
O4 U1 O8 149.5(2) 7_666 6_566
O1 U1 O7 88.5(4) . 6_566
O2 U1 O7 91.2(3) . 6_566
O5 U1 O7 125.1(3) 3_455 6_566
O3 U1 O7 74.7(3) . 6_566
O4 U1 O7 157.5(2) 7_666 6_566
O8 U1 O7 52.8(2) 6_566 6_566
O1 U1 C40 87.7(4) . 6_566
O2 U1 C40 92.7(4) . 6_566
O5 U1 C40 98.7(3) 3_455 6_566
O3 U1 C40 101.2(3) . 6_566
O4 U1 C40 175.1(3) 7_666 6_566
O8 U1 C40 26.4(3) 6_566 6_566
O7 U1 C40 26.5(3) 6_566 6_566
O10 Cu1 N3 94.0(4) 6_565 .
O10 Cu1 N2 88.2(4) 6_565 .
N3 Cu1 N2 177.4(3) . .
O10 Cu1 N4 128.4(4) 6_565 .
N3 Cu1 N4 80.2(4) . .
N2 Cu1 N4 99.5(4) . .
O10 Cu1 N1 130.3(4) 6_565 .
N3 Cu1 N1 99.2(3) . .
N2 Cu1 N1 78.4(3) . .
N4 Cu1 N1 101.1(4) . .
C4 C1 C22 118.0(10) . .
C25 N3 C37 120.8(9) . .
C25 N3 Cu1 123.3(7) . .
C37 N3 Cu1 115.9(7) . .
C1 C4 C32 120.4(10) . .
C21 N4 C19 120.4(11) . .
C21 N4 Cu1 125.0(9) . .
C19 N4 Cu1 113.8(7) . .
N2 C7 C22 122.3(9) . .
C28 N1 C38 117.6(9) . .
C28 N1 Cu1 127.8(7) . .
C38 N1 Cu1 114.5(7) . .
C35 C9 C38 117.5(12) . .
C32 N2 C7 119.5(9) . .
C32 N2 Cu1 116.8(7) . .
C7 N2 Cu1 123.1(7) . .
C27 C12 C25 119.4(10) . .
C27 C12 C40 121.0(10) . .
C25 C12 C40 119.4(9) . .
O4 C15 O3 126.5(9) . .
O4 C15 C22 117.2(9) . .
O3 C15 C22 116.3(9) . .
N4 C19 C41 121.1(12) . .
N4 C19 C37 114.9(10) . .
C41 C19 C37 124.0(12) . .
N4 C21 C42 121.4(13) . .
C7 C22 C1 119.1(9) . .
C7 C22 C15 118.9(9) . .
C1 C22 C15 122.0(9) . .
N3 C25 C12 120.9(10) . .
C28 C26 C35 118.3(10) . .
C28 C26 C39 119.0(11) . .
C35 C26 C39 122.7(10) . .
C34 C27 C12 119.2(11) . .
N1 C28 C26 123.6(11) . .
C42 C30 C41 123.0(14) . .
N2 C32 C4 120.6(9) . .
N2 C32 C38 115.8(9) . .
C4 C32 C38 123.6(9) . .
C27 C34 C37 119.4(11) . .
C9 C35 C26 120.9(11) . .
N3 C37 C34 120.1(10) . .
N3 C37 C19 115.0(10) . .
C34 C37 C19 124.9(11) . .
N1 C38 C9 122.2(10) . .
N1 C38 C32 114.1(9) . .
C9 C38 C32 123.7(10) . .
O6 C39 O5 125.2(12) . .
O6 C39 C26 119.7(11) . .
O5 C39 C26 115.1(11) . .
C15 O4 U1 134.1(7) . 7_666
C15 O3 U1 134.0(7) . .
C40 O7 U1 92.2(7) . 6_565
C40 O8 U1 93.5(6) . 6_565
C39 O5 U1 132.2(8) . 3_545
O7 C40 O8 121.2(10) . .
O7 C40 C12 120.3(10) . .
O8 C40 C12 118.5(10) . .
O7 C40 U1 61.3(6) . 6_565
O8 C40 U1 60.1(6) . 6_565
C12 C40 U1 175.2(9) . 6_565
C19 C41 C30 115.9(15) . .
O9 C43 O10 130.5(15) . .
O9 C43 C42 117.7(13) . .
O10 C43 C42 111.8(15) . .
C30 C42 C21 118.1(12) . .
C30 C42 C43 125.8(14) . .
C21 C42 C43 116.1(13) . .
C43 O10 Cu1 104.0(11) . 6_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.738(9) .
U1 O2 1.746(8) .
U1 O5 2.301(7) 3_455
U1 O3 2.358(7) .
U1 O4 2.366(7) 7_666
U1 O8 2.461(8) 6_566
U1 O7 2.488(7) 6_566
U1 C40 2.835(11) 6_566
Cu1 O10 1.992(10) 6_565
Cu1 N3 1.995(8) .
Cu1 N2 2.021(8) .
Cu1 N4 2.054(10) .
Cu1 N1 2.119(9) .
C1 C4 1.374(15) .
C1 C22 1.380(15) .
N3 C25 1.315(13) .
N3 C37 1.363(14) .
C4 C32 1.387(15) .
N4 C21 1.327(14) .
N4 C19 1.365(16) .
C7 N2 1.344(12) .
C7 C22 1.364(14) .
N1 C28 1.326(13) .
N1 C38 1.327(14) .
C9 C35 1.345(17) .
C9 C38 1.394(16) .
N2 C32 1.324(13) .
C12 C27 1.379(16) .
C12 C25 1.400(15) .
C12 C40 1.504(15) .
C15 O4 1.243(12) .
C15 O3 1.245(12) .
C15 C22 1.511(13) .
C19 C41 1.368(19) .
C19 C37 1.455(15) .
C21 C42 1.39(2) .
C26 C28 1.345(15) .
C26 C35 1.355(18) .
C26 C39 1.539(16) .
C27 C34 1.376(16) .
C30 C42 1.31(2) .
C30 C41 1.43(2) .
C32 C38 1.498(14) .
C34 C37 1.395(17) .
C39 O6 1.231(16) .
C39 O5 1.256(14) .
O4 U1 2.366(7) 7_666
O7 C40 1.264(13) .
O7 U1 2.488(7) 6_565
O8 C40 1.264(13) .
O8 U1 2.461(8) 6_565
O5 U1 2.301(7) 3_545
C40 U1 2.835(11) 6_565
C43 O9 1.190(18) .
C43 O10 1.232(17) .
C43 C42 1.58(2) .
O10 Cu1 1.992(10) 6_566
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 -0.002 -0.005 -0.004 2177 524 ' '
