Uranyl ion complexes with 2,2′:6′,2′′-terpyridine-4′-carboxylate. Interpenetration of networks involving “expanded ligands”
Thuéry, Pierre; Harrowfield, Jack; CrystEngComm 23 (2021) 7305–7313; doi:10.1039/D1CE01215K

data_7243678
_publ_section_title
;
 Uranyl ion complexes with
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine-4&#x2032;-carboxylate.
 Interpenetration of networks involving &#x201C;expanded ligands&#x201D;
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7305
_journal_page_last               7313
_journal_paper_doi               10.1039/D1CE01215K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C32 H26 N7 Ni O12.5 U'
_chemical_formula_weight         1005.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7682(2)
_cell_length_b                   16.9333(5)
_cell_length_c                   28.1757(7)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.2450
_cell_measurement_theta_min      2.3671
_cell_volume                     4135.67(19)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            210879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light yellow-orange'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       lath
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+25.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9652
_reflns_number_total             10673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01215k1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7243676--7243679.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H26 N7 Ni O12.50 U'
_cod_database_code               7243678
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63695
_shelx_hkl_checksum              19868
_shelx_fab_checksum              40858