(2,2′-Bipyridine-κ2 N,N′)(4,4′-dimethoxy-2,2′-bipyridine-κ2 N,N′)palladium(II) bis(trifluoromethanesulfonate)
Vargas, Brittney B.; Arman, Hadi D.; Adrian, Rafael A.; IUCrData 9 (2024) x240109–; doi:10.1107/S2414314624001093

data_1570968
_publ_section_title
;
 (2,2&#x2032;-Bipyridine-\k2
 N,N&#x2032;)(4,4&#x2032;-dimethoxy-2,2&#x2032;-bipyridine-\k2
 N,N&#x2032;)palladium(II) bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           WM4206
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x240109
_journal_paper_doi               10.1107/S2414314624001093
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Pd (C10 H8 N2) (C12 H12 N2 O2)] (C F3 S O3)2'
_chemical_formula_moiety         'C24 H20 F6 N4 O8 Pd S2 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C24 H20 F6 N4 O8 Pd S2'
_chemical_formula_weight         776.96
_chemical_name_systematic
'(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')(4,4'-dimethoxy-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')palladium(II) bis(trifluoromethanesulfonate)'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 102.5361(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4340(3)
_cell_length_b                   13.9644(2)
_cell_length_c                   14.2126(2)
_cell_measurement_reflns_used    13876
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4010
_cell_measurement_theta_min      4.4390
_cell_volume                     2796.43(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26480
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.211
_diffrn_reflns_theta_min         3.136
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.642
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0490P)^2^+5.4251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                5101
_reflns_number_total             5585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4206.cif
_cod_data_source_block           I
_cod_original_cell_volume        2796.41(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570968
_shelx_hkl_checksum              26700
_shelx_res_checksum              1100