trans-Dichloridobis[(S)-(−)-1-(4-methylphenyl)ethylamine-κN]palladium(II)
Hernández Téllez, Guadalupe; Moreno Morales, Gloria E.; Sharma, Pankaj; Gonzalez, Rodary; Anzaldo, Bertin; IUCrData 9 (2024) x240036–; doi:10.1107/S2414314624000361

data_1570779
_publ_section_title
;
 trans-Dichloridobis[(S)-(&#x2212;)-1-(4-methylphenyl)ethylamine-\kN]palladium(II)
;
_journal_coeditor_code           WM4204
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x240036
_journal_paper_doi               10.1107/S2414314624000361
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Pd Cl2 (C9 H13 N1)2]'
_chemical_formula_moiety         'C18 H26 Cl2 N2 Pd'
_chemical_formula_sum            'C18 H26 Cl2 N2 Pd'
_chemical_formula_weight         447.71
_chemical_name_systematic
<i>trans</i>-Dichloridobis[(<i>S</i>)-(--)-1-(4-methylphenyl)ethylamine-\k<i>N</i>]palladium(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5385(2)
_cell_length_b                   16.7263(8)
_cell_length_c                   19.0096(11)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0820
_cell_measurement_theta_min      3.2620
_cell_volume                     2078.98(17)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_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)
;
_computing_structure_solution
;
ShelXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         3.245
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.579
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.641
_refine_ls_abs_structure_details
;
Flack<i> </i>x determined using 1800 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.032(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                5561
_reflns_number_total             7907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4204.cif
_cod_data_source_block           I
_cod_original_cell_volume        2078.99(17)
_cod_database_code               1570779
_shelx_hkl_checksum              47165
_shelx_res_checksum              30325