Crystal structure of unsymmetrical α-diimine palladium(II) complex <i>cis</i>-[{ArN=C(Me)‒(Et)C=NAr}PdCl~2~] [Ar = 2,6-(iPr)~2~C~6~H~3~]
Ellandula, Shravan Kumar; Opoku Amoako, Cosmos; Mague, Joel T.; Chandrasekaran, Perumalreddy; Acta Crystallographica Section E 73 (2017) 1148–1150; doi:10.1107/S2056989017009616

data_2242192
_publ_section_title
;
 Crystal structure of unsymmetrical \a-diimine palladium(II) complex
 <i>cis</i>-[{ArN=C(Me)--(Et)C=NAr}PdCl~2~] [Ar = 2,6-(iPr)~2~C~6~H~3~]
;
_journal_coeditor_code           NK2238
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1148
_journal_page_last               1150
_journal_paper_doi               10.1107/S2056989017009616
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd Cl2 (C29 H42 N2)], C2 H4 Cl2'
_chemical_formula_moiety         'C29 H42 Cl2 N2 Pd, C2 H4 Cl2'
_chemical_formula_sum            'C31 H46 Cl4 N2 Pd'
_chemical_formula_weight         694.90
_chemical_name_systematic
;
<i>cis</i>-(<i>N</i>-{2-[2,6-bis(propan-2-yl)phenylimino]pentan-3-ylidene}-\
2,6-bis(propan-2-yl)aniline)dichloridopalladium(II) 1,2-dichloroethane
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.405(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7203(12)
_cell_length_b                   20.124(3)
_cell_length_c                   19.526(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0353
_cell_measurement_theta_min      2.2851
_cell_volume                     3370.2(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae et al., 2006)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61138
_diffrn_reflns_theta_full        28.875
_diffrn_reflns_theta_max         29.078
_diffrn_reflns_theta_min         2.024
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+4.3833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                7064
_reflns_number_total             8905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2238sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3370.2(8)
_cod_database_code               2242192
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              1981
_shelx_res_checksum              98067
_shelxl_version_number           .2013
_cod_database_fobs_code 2242192