Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II)
Anzaldo, Bertin; Gutiérrez Pérez, René; Hernández Téllez, Guadalupe; Mendoza, Ángel; Moreno Morales, Gloria E.; IUCrData 9 (2024) x240555–; doi:10.1107/S2414314624005558

data_1572135
_publ_section_title
;
 Bis{(S)-(&#x2212;)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-\kN}dichloridopalladium(II)
;
_journal_coeditor_code           BX4025
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240555
_journal_paper_doi               10.1107/S2414314624005558
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Pd Cl2 (C22 H21 N1 O1)2]'
_chemical_formula_moiety         'C44 H42 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C44 H42 Cl2 N2 O2 Pd'
_chemical_formula_weight         808.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.388(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2505(4)
_cell_length_b                   18.6165(9)
_cell_length_c                   10.6345(5)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6430
_cell_measurement_theta_min      3.3860
_cell_volume                     2016.77(16)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25419
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.119
_diffrn_reflns_theta_min         2.916
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            'clear gold'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2687
_exptl_crystal_size_mid          0.1447
_exptl_crystal_size_min          0.0883
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.302
_refine_ls_abs_structure_details
;
 Flack x determined using 2435 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6673
_reflns_number_total             10009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4025.cif
_cod_data_source_block           I
_cod_database_code               1572135