Temperature-induced Reversible Single-Crystal-to-Single-Crystal Isomerisation of Uranyl Polyrotaxane: An Exquisite Case of Coordination Variability of Uranyl Center
Xie, Zhen-ni; Mei, Lei; Wu, Qunyan; Hu, Kong-qiu; Xia, Liang-Shu; Chai, Zhifang; Shi, Weiqun; Dalton Trans.  (2017) –; doi:10.1039/C7DT01034F

data_7042834
_publ_section_title
;
 Temperature-induced Reversible Single-Crystal-to-Single-Crystal
 Isomerisation of Uranyl Polyrotaxane: An Exquisite Case of Coordination
 Variability of Uranyl Center
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01034F
_journal_year                    2017
_chemical_formula_sum            'C108 H112 Br2 N52 O34 U'
_chemical_formula_weight         3080.34
_chemical_name_systematic
;
 ?
;
_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           SHELXL-2014
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.261(2)
_cell_angle_beta                 97.291(2)
_cell_angle_gamma                93.699(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7846(5)
_cell_length_b                   14.7915(6)
_cell_length_c                   17.0792(7)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.03
_cell_volume                     3195.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    1.995
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_refine_diff_density_max         1.963
_refine_diff_density_min         -3.379
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14613
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1100P)^2^+9.7677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13732
_reflns_number_total             14613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01034f2.cif
_cod_data_source_block           5-bUP-296K
_cod_database_code               7042834
_shelxl_version_number           2014-3
_shelx_res_checksum              98725