(<i>S</i>)-(+)-1-(4-Bromo-phen-yl)-<i>N</i>-[(4-methoxyphen-yl)methyl-idene]ethyl-amine and bis-{(<i>S</i>)-(+)-1-(4-bromo-phen-yl)-<i>N</i>-[(4-methoxyphen-yl)methyl-idene]ethyl-amine-κ<i>N</i>}di-chlorido-palladium(II).
Anzaldo, Bertin; Moreno Morales, Gloria E.; Villamizar C, Claudia P; Mendoza, Ángel; Hernández Téllez, Guadalupe; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 213–217; doi:10.1107/S2056989024000690

data_2312403
_publ_section_title
;
 (<i>S</i>)-(+)-1-(4-Bromo-phen-yl)-<i>N</i>-[(4-methoxyphen-yl)methyl-idene]ethyl-amine
 and
 bis-{(<i>S</i>)-(+)-1-(4-bromo-phen-yl)-<i>N</i>-[(4-methoxyphen-yl)methyl-idene]ethyl-amine-&#x3ba;<i>N</i>}di-chlorido-palladium(II).
;
_journal_coeditor_code           EE2003
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1107/S2056989024000690
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Pd Cl2 (C16 H16 Br1 N1 O1)2]'
_chemical_formula_moiety         'C32 H32 Br2 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C32 H32 Br2 Cl2 N2 O2 Pd'
_chemical_formula_weight         813.71
_chemical_name_systematic
Dichloridobis{(<i>S</i>)-(+)-1-(4-bromophenyl)-<i>N</i>-[(4-methoxyphenyl)methylidene]ethylamine-\k<i>N</i>}palladium(II)
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0493(4)
_cell_length_b                   25.1365(8)
_cell_length_c                   14.1725(7)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8760
_cell_measurement_theta_min      1.6380
_cell_volume                     3223.8(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (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
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.620
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.641
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2945 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                8864
_reflns_number_total             12072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ee2003.cif
_cod_data_source_block           II
_cod_database_code               2312403
_shelx_hkl_checksum              81532
_shelx_res_checksum              6550