Formation of uranyl phthalate coordination polymers with unusual 2D net topologies in the presence of organic cations
Andreev, Grigory; Budantseva, Nina; Levtsova, Anastasiya; Sokolova, Marina; Fedoseev, Aleksander; CrystEngComm  (2020) –; doi:10.1039/D0CE01323D

data_7241554
_publ_section_title
;
 Formation of uranyl phthalate coordination polymers with unusual 2D net
 topologies in the presence of organic cations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01323D
_journal_year                    2020
_chemical_formula_sum            'C80 H60 N8 O48 U7'
_chemical_formula_weight         3567.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.4760(10)
_cell_angle_beta                 82.3720(10)
_cell_angle_gamma                63.2100(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6805(5)
_cell_length_b                   10.9041(4)
_cell_length_c                   24.3091(10)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      3.07
_cell_volume                     2480.58(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30756
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.415
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.480
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.247
_refine_diff_density_min         -2.504
_refine_diff_density_rms         0.237
_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     611
_refine_ls_number_reflns         18700
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12901
_reflns_number_total             18700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01323d2.cif
_cod_data_source_block           u_CCDC3
_cod_database_code               7241554
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45436