Construction of heterometallic clusters with multiple uranium‒metal bonds by using dianionic nitrogen‒phosphorus ligands
Feng, Genfeng; McCabe, Karl N.; Wang, Shuao; Maron, Laurent; Zhu, Congqing; Chemical Science 11 (2020) 7585–7592; doi:10.1039/D0SC00389A

data_1557608
_publ_section_title
;
 Construction of heterometallic clusters with multiple uranium--metal
 bonds by using dianionic nitrogen--phosphorus ligands
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              7585
_journal_page_last               7592
_journal_paper_doi               10.1039/D0SC00389A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C22 H48 Cl2 N2 Ni O3 P2 U'
_chemical_formula_weight         818.20
_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   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.165(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3508(18)
_cell_length_b                   12.914(2)
_cell_length_c                   20.597(4)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      3.75
_cell_volume                     3006.9(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25349
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.617
_diffrn_reflns_theta_min         3.518
_exptl_absorpt_coefficient_mu    16.624
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.361
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0977
_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^)+266.9225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4562
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00389a2.cif
_cod_data_source_block           f111_a
_cod_depositor_comments
;Adding full bibliography for 1557604--1557610.cif.

 Adding full bibliography for 1557604--1557610.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557608
_shelxl_version_number           2014-3
_shelx_res_checksum              53496