(S C,R S)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N′-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide
Zeng, Xianggui; Xu, Yanze; Guo, Shuling; Xiao, Yongmei; Yuan, Jinwei; Yang, Liangru; IUCrData 9 (2024) x240360–; doi:10.1107/S2414314624003602

data_1571495
_publ_section_title
;
 (S C,R
 S)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N&#x2032;-(pyridin-2-yl)imidazol-2-ylidene)palladium(II)
 bromide
;
_journal_coeditor_code           ZL4070
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240360
_journal_paper_doi               10.1107/S2414314624003602
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Pd Br (C21 H25 N3 S)] Br'
_chemical_formula_moiety         'C21 H25 Br N3 Pd S, Br'
_chemical_formula_sum            'C21 H25 Br2 N3 Pd S'
_chemical_formula_weight         617.72
_chemical_name_systematic
'(<i>S</i>~C~,<i>R</i>~S~)-Bromido(<i>N</i>-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-<i>N'</i>-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.425(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8993(7)
_cell_length_b                   6.6206(2)
_cell_length_c                   13.4938(3)
_cell_measurement_reflns_used    8595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0570
_cell_measurement_theta_min      4.4710
_cell_volume                     2299.23(11)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)
;
_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
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20069
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.499
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1371 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0330P)^2^+2.7656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                3693
_reflns_number_total             3950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4070.cif
_cod_data_source_block           I
_cod_original_cell_volume        2299.23(12)
_cod_database_code               1571495
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.724
_shelx_hkl_checksum              74196
_shelx_res_checksum              69394