Lanthanide-uranyl Phosphonates Constructed from Diethyl ((phenylsulfonyl)methyl)phosphonate
Hou, Xiaomin; Tang, Sifu; Dalton Transactions  (2022) –; doi:10.1039/D1DT03596G

data_7709043
_publ_section_title
;
 Lanthanide-uranyl Phosphonates Constructed from Diethyl
 ((phenylsulfonyl)methyl)phosphonate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03596G
_journal_year                    2022
_chemical_formula_sum            'C21 H31 O23 P3 S3 Tb U1.5'
_chemical_formula_weight         1356.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8134(5)
_cell_length_b                   24.1740(7)
_cell_length_c                   10.0586(3)
_cell_measurement_reflns_used    40623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.085
_cell_volume                     3742.0(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50215
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.085
_exptl_absorpt_coefficient_mu    8.732
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.496
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.000145(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+36.5355P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             6569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03596g2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H31 O23 P3 S3 Tb U1.50'
_cod_database_code               7709043
_shelxl_version_number           2013-2
_shelx_res_checksum              1420