Of perfluorinated aryllead(II) complexes.
Someşan, Adrian-Alexandru; Roisnel, Thierry; Sarazin, Yann; Dalton transactions (Cambridge, England : 2003) 54 (2025) 482–486; doi:10.1039/d4dt03167a

data_7718234
_publ_section_title
;
 Of perfluorinated aryllead(II) complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              482
_journal_page_last               486
_journal_paper_doi               10.1039/d4dt03167a
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C18 F15 Pb, C24 H60 Br3.44 Cl1.56 Mg3 O6 [+ solvent]'
_chemical_formula_sum            'C42 H58 Br3.44 Cl1.56 F15 Mg3 O6 Pb'
_chemical_formula_weight         1554.19
_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   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-11-06 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                69.038(8)
_cell_angle_beta                 85.126(6)
_cell_angle_gamma                85.016(7)
_cell_formula_units_Z            2
_cell_length_a                   13.228(3)
_cell_length_b                   13.887(3)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.3488
_cell_measurement_theta_min      2.3186
_cell_measurement_wavelength     0.710730
_cell_volume                     2997.5(12)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0027578
_diffrn_orient_matrix_UB_12      -0.0049934
_diffrn_orient_matrix_UB_13      -0.0552439
_diffrn_orient_matrix_UB_21      -0.0690230
_diffrn_orient_matrix_UB_22      -0.0268506
_diffrn_orient_matrix_UB_23      0.0153673
_diffrn_orient_matrix_UB_31      -0.0310659
_diffrn_orient_matrix_UB_32      0.0720606
_diffrn_orient_matrix_UB_33      -0.0209636
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.041
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.753
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+13.3205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                9556
_reflns_number_total             13776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt03167a2.cif
_cod_data_source_block           Complex_1
_cod_original_cell_volume        2997.8(12)
_cod_database_code               7718234
_shelx_res_checksum              52883
_shelx_hkl_checksum              87396
_shelx_fab_checksum              83932