Hydrothermal synthesis, crystal structure and properties of a two-dimensional uranyl coordination polymer based on a flexible zwitterionic ligand
Cui, Wen; Wang, Ruyu; Shu, Xi; Fan, Yu; Liu, Yang; Jin, Yongdong; Xia, Chuanqin; Huang, Chao; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002279

data_2021042
_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{\m~2~-1,1'-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate)}di-\m~3~-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)
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_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
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CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
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CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      288.2(3)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
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'Agilent Gemini Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w 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
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;
(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/[\s^2^(Fo^2^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
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_cod_database_code               2021042
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_shelx_res_checksum              58216
_cod_database_fobs_code 2021042