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

data_7709045
_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 La O23 P3 S3 U1.5'
_chemical_formula_weight         1336.50
_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
_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                68.711(2)
_cell_angle_beta                 77.761(2)
_cell_angle_gamma                79.422(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1408(6)
_cell_length_b                   13.1947(8)
_cell_length_c                   15.7775(10)
_cell_measurement_reflns_used    31579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      3.022
_cell_volume                     1909.1(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 0.964
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6652
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    7.824
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.031
_refine_diff_density_max         4.945
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0374P)^2^+100.1677P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5771
_reflns_number_total             6652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03596g2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C21 H31 La O23 P3 S3 U1.50'
_cod_database_code               7709045
_shelxl_version_number           2013-2
_shelx_res_checksum              73669