A novel symmetric pyrazine (pyz)-bridged uranyl dimer [UO2Cl3(H2O)(Pyz)0.5]22-: Synthesis, structural and computational analysis
Byrne, Nicole M.; Schofield, Mark Hopkins; Cahill, Chris; Dalton Transactions  (2022) –; doi:10.1039/D2DT01486F

data_7710645
_publ_section_title
;
 A novel symmetric pyrazine (pyz)-bridged uranyl dimer
 [UO2Cl3(H2O)(Pyz)0.5]22-: Synthesis, structural and computational
 analysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01486F
_journal_year                    2022
_chemical_formula_moiety         'C4 H8 Cl6 N2 O6 U2, 2(C4 H5 N2), 2(H2 O)'
_chemical_formula_sum            'C12 H22 Cl6 N6 O8 U2'
_chemical_formula_weight         1067.11
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                70.837(2)
_cell_angle_beta                 73.478(2)
_cell_angle_gamma                69.922(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3929(3)
_cell_length_b                   8.7830(5)
_cell_length_c                   12.2365(6)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.241
_cell_measurement_theta_min      5.100
_cell_volume                     691.57(6)
_computing_cell_refinement       'SAINT v. 8.38A, Bruker-AXS'
_computing_data_collection       'APEX-3, Bruker-AXS'
_computing_data_reduction        'SAINT v. 8.38A, Bruker-AXS'
_computing_molecular_graphics    'WinGX, L. Farraguia'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    12.319
_exptl_absorpt_correction_T_max  0.5242
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, G. Sheldrick'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.458
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0110
_refine_ls_R_factor_gt           0.0106
_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^)+(0.0083P)^2^+0.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0254
_refine_ls_wR_factor_ref         0.0256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3012
_reflns_number_total             3069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01486f5.cif
_cod_data_source_block           shelx
_cod_database_code               7710645
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              55259
_shelx_hkl_checksum              74447