Dibromido[<i>N</i>-(1-diethylamino-1-oxo-3-phenylpropan-2-yl)-<i>N</i>'-(pyridin-2-yl)imidazol-2-ylidene]palladium(II) dichloromethane monosolvate
Liu, Qilin; Mao, Pu; Yuan, Jinwei; Xiao, Yongmei; Yang, Liangru; IUCrData 4 (2019) x190899–; doi:10.1107/S241431461900899X

data_1552113
_publ_section_title
;
 Dibromido[<i>N</i>-(1-diethylamino-1-oxo-3-phenylpropan-2-yl)-<i>N</i>'-(pyridin-2-yl)imidazol-2-ylidene]palladium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           RZ4032
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x190899
_journal_paper_doi               10.1107/S241431461900899X
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Pd Br2 (C21 H24 N4 O)], C H2 Cl2'
_chemical_formula_moiety         'C21 H24 Br2 N4 O Pd, C H2 Cl2'
_chemical_formula_sum            'C22 H26 Br2 Cl2 N4 O Pd'
_chemical_formula_weight         699.59
_chemical_name_systematic
'Dibromido[<i>N</i>-(1-diethylamino-1-oxo-3-phenylpropan-2-yl)-<i>N</i>'-(pyridin-2-yl)imidazol-2-ylidene]palladium(II) dichloromethane monosolvate'
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6670(4)
_cell_length_b                   12.8871(3)
_cell_length_c                   11.7476(3)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5940
_cell_measurement_theta_min      3.8150
_cell_volume                     2674.65(11)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent 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  0.0389
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7177
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.246
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.107
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       ' '
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.3281
_exptl_crystal_size_mid          0.1708
_exptl_crystal_size_min          0.0673
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.441
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1279 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.009(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0803P)^2^+0.2381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                3852
_reflns_number_total             4332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4032sup1.cif
_cod_data_source_block           I
_cod_database_code               1552113
_cod_database_fobs_code 1552113