#------------------------------------------------------------------------------
#$Date: 2018-02-28 09:17:24 +0200 (Wed, 28 Feb 2018) $
#$Revision: 206690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/10/2021042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021042
loop_
_publ_author_name
'Cui, Wen'
'Wang, Ruyu'
'Shu, Xi'
'Fan, Yu'
'Liu, Yang'
'Jin, Yongdong'
'Xia, Chuanqin'
'Huang, Chao'
_publ_section_title
;
 Hydrothermal synthesis, crystal structure and properties of a
 two-dimensional uranyl coordination polymer based on a flexible
 zwitterionic ligand
;
_journal_coeditor_code           FP3045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002279
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[U2 O4 (S O4)2 (C20 H16 N2 O4)]'
_chemical_formula_moiety         'C20 H16 N2 O16 S2 U2'
_chemical_formula_sum            'C20 H16 N2 O16 S2 U2'
_chemical_formula_weight         1080.52
_chemical_name_systematic
Poly[tetraoxido{μ₂-1,1'-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate)}di-μ₃-sulfato-diuranium(VI)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                108.581(4)
_cell_angle_beta                 90.930(3)
_cell_angle_gamma                92.396(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9406(2)
_cell_length_b                   8.5527(3)
_cell_length_c                   12.7193(6)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    288.2(3)
_cell_measurement_theta_max      71.7770
_cell_measurement_theta_min      3.6570
_cell_volume                     714.70(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      288.2(3)
_diffrn_detector_area_resol_mean 15.9595
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Gemini Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7889
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.668
_exptl_absorpt_coefficient_mu    33.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_description       ' '
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.909
_refine_diff_density_min         -2.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2372
_reflns_number_total             2521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fp3045sup1.cif
_cod_data_source_block           I
_cod_database_code               2021042
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S2 0.2516(3) 0.5572(3) 0.12876(18) 0.0232(5) Uani d 1
O O3 0.0929(10) 0.6697(9) 0.1300(6) 0.0284(15) Uani d 1
O O4 0.9521(12) 0.7640(11) 0.3536(6) 0.0399(19) Uani d 1
O O5 0.2274(13) 0.4741(10) 0.2105(7) 0.0388(19) Uani d 1
N N6 0.8345(13) 0.8894(10) 0.7584(7) 0.0242(17) Uani d 1
O O7 0.4355(11) 0.6602(11) 0.1476(7) 0.0366(18) Uani d 1
O O8 0.7726(13) 0.8820(10) 0.1700(7) 0.0353(18) Uani d 1
O O9 0.6372(12) 0.7869(11) 0.3654(7) 0.0415(19) Uani d 1
O OA 0.7646(12) 0.4695(10) 0.1901(8) 0.0363(18) Uani d 1
C CB 0.8198(18) 0.8320(14) 0.5337(9) 0.033(2) Uani d 1
C CC 0.6669(15) 0.9619(13) 0.9388(9) 0.027(2) Uani d 1
O OD 0.2548(13) 0.4338(11) 0.0162(7) 0.0392(19) Uani d 1
C CE 0.5118(17) 0.8475(13) 0.9193(9) 0.030(2) Uani d 1
H HE 0.5199 0.7448 0.8656 0.036 Uiso calc 1
C CF 0.8052(19) 0.7951(14) 0.4123(10) 0.036(3) Uani d 1
C CG 0.3449(16) 0.8844(11) 0.9790(8) 0.027(2) Uani d 1
H HG 0.2412 0.8073 0.9645 0.032 Uiso calc 1
C CH 0.8535(15) 0.9215(13) 0.8808(8) 0.027(2) Uani d 1
H HA 0.9023 0.8248 0.8942 0.033 Uiso calc 1
H HB 0.9472 1.0127 0.9121 0.033 Uiso calc 1
C CI 0.7004(19) 0.9601(16) 0.7153(10) 0.039(3) Uani d 1
H HI 0.6155 1.0299 0.7614 0.046 Uiso calc 1
C CJ 0.9679(19) 0.7971(16) 0.6944(10) 0.038(3) Uani d 1
H HJ 1.0619 0.7515 0.7270 0.046 Uiso calc 1
C CK 0.688(2) 0.9292(17) 0.6010(10) 0.044(3) Uani d 1
H HK 0.5903 0.9740 0.5702 0.052 Uiso calc 1
C CL 0.9673(19) 0.7693(15) 0.5821(10) 0.039(3) Uani d 1
H HL 1.0632 0.7098 0.5390 0.047 Uiso calc 1
U U1 0.76728(4) 0.67383(3) 0.17665(2) 0.02069(16) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 S2 O3 . . 112.0(5) ?
O5 S2 O7 . . 112.0(5) ?
O5 S2 OD . . 109.9(5) ?
O7 S2 O3 . . 106.7(4) ?
OD S2 O3 . . 108.3(5) ?
OD S2 O7 . . 107.8(5) ?
S2 O3 U1 . 1_455 134.7(4) ?
CF O4 U1 . . 94.5(7) ?
CI N6 CH . . 121.1(9) ?
CI N6 CJ . . 121.2(10) ?
CJ N6 CH . . 117.4(9) ?
S2 O7 U1 . . 147.3(5) ?
CF O9 U1 . . 92.3(7) ?
CK CB CF . . 120.3(11) ?
CK CB CL . . 119.0(11) ?
CL CB CF . . 120.6(11) ?
CE CC CG . 2_677 119.3(10) ?
CE CC CH . . 122.0(10) ?
CG CC CH 2_677 . 118.5(9) ?
S2 OD U1 . 2_665 158.9(6) ?
CC CE HE . . 119.6 ?
CC CE CG . . 120.9(10) ?
CG CE HE . . 119.6 ?
O4 CF O9 . . 119.8(11) ?
O4 CF CB . . 121.2(11) ?
O9 CF CB . . 118.9(11) ?
CC CG HG 2_677 . 120.1 ?
CE CG CC . 2_677 119.8(10) ?
CE CG HG . . 120.1 ?
N6 CH HA . . 108.9 ?
N6 CH HB . . 108.9 ?
CC CH N6 . . 113.2(8) ?
CC CH HA . . 108.9 ?
CC CH HB . . 108.9 ?
HA CH HB . . 107.8 ?
N6 CI HI . . 120.1 ?
N6 CI CK . . 119.8(12) ?
CK CI HI . . 120.1 ?
N6 CJ HJ . . 119.4 ?
N6 CJ CL . . 121.1(11) ?
CL CJ HJ . . 119.4 ?
CB CK CI . . 119.8(12) ?
CB CK HK . . 120.1 ?
CI CK HK . . 120.1 ?
CB CL HL . . 120.6 ?
CJ CL CB . . 118.7(11) ?
CJ CL HL . . 120.6 ?
O3 U1 O4 1_655 . 74.2(3) y
O3 U1 O9 1_655 . 126.6(3) y
O4 U1 O9 . . 53.0(3) y
O7 U1 O3 . 1_655 157.1(3) y
O7 U1 O4 . . 128.3(3) y
O7 U1 O9 . . 75.4(3) y
O7 U1 OD . 2_665 79.5(3) y
O8 U1 O3 . 1_655 86.7(3) y
O8 U1 O4 . . 91.6(3) y
O8 U1 O7 . . 88.4(3) y
O8 U1 O9 . . 87.3(4) y
O8 U1 OD . 2_665 90.7(4) y
OA U1 O3 . 1_655 93.4(3) y
OA U1 O4 . . 85.9(3) y
OA U1 O7 . . 92.5(3) y
OA U1 O8 . . 177.4(3) y
OA U1 O9 . . 90.5(4) y
OA U1 OD . 2_665 91.9(4) y
OD U1 O3 2_665 1_655 78.2(3) y
OD U1 O4 2_665 . 152.1(3) y
OD U1 O9 2_665 . 154.8(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S2 O3 . 1.490(7) y
S2 O5 . 1.442(8) y
S2 O7 . 1.492(8) y
S2 OD . 1.484(8) y
O3 U1 1_455 2.344(7) y
O4 CF . 1.260(15) ?
O4 U1 . 2.454(8) y
N6 CH . 1.494(12) ?
N6 CI . 1.332(15) ?
N6 CJ . 1.349(16) ?
O7 U1 . 2.318(7) y
O8 U1 . 1.808(8) y
O9 CF . 1.290(16) ?
O9 U1 . 2.485(9) ?
OA U1 . 1.809(8) y
CB CF . 1.475(16) ?
CB CK . 1.379(18) ?
CB CL . 1.397(16) ?
CC CE . 1.388(15) ?
CC CG 2_677 1.402(15) ?
CC CH . 1.499(15) ?
OD U1 2_665 2.330(8) y
CE HE . 0.9300 ?
CE CG . 1.387(16) ?
CG CC 2_677 1.402(15) ?
CG HG . 0.9300 ?
CH HA . 0.9700 ?
CH HB . 0.9700 ?
CI HI . 0.9300 ?
CI CK . 1.393(16) ?
CJ HJ . 0.9300 ?
CJ CL . 1.371(17) ?
CK HK . 0.9300 ?
CL HL . 0.9300 ?
U1 O3 1_655 2.344(7) ?
U1 OD 2_665 2.330(8) ?

_cod_database_fobs_code 2021042
