Dichlorido(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')palladium(II) dimethyl sulfoxide monosolvate monohydrate
Gutiérrez-Márquez, Ricardo A.; Crisóstomo-Lucas, Carmela; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 70 (2014) m200–m201; doi:10.1107/S1600536814009453

data_2239548
_publ_section_title
;
 Dichlorido(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')palladium(II)
 dimethyl sulfoxide monosolvate monohydrate
;
_journal_coeditor_code           PJ2010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_page_last               m201
_journal_paper_doi               10.1107/S1600536814009453
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd Cl2 (C18 H24 N2)], C2 H6 O S, H2 O'
_chemical_formula_moiety         'C18 H24 Cl2 N2 Pd, C2 H6 O S, H2 O'
_chemical_formula_sum            'C20 H32 Cl2 N2 O2 Pd S'
_chemical_formula_weight         541.83
_chemical_name_systematic
;Dichlorido(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')palladium(II) dimethyl sulfoxide monosolvate
monohydrate
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.9070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4869(3)
_cell_length_b                   19.5052(8)
_cell_length_c                   16.8538(7)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.43
_cell_volume                     2399.03(17)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
'SHELXTL  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13351
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.318
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.5000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3766
_reflns_number_total             4343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2010sup1.cf
_cod_data_source_block           I
_cod_database_code               2239548
_cod_database_fobs_code          2239548
_shelx_estimated_absorpt_t_min   0.658
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              49169
_shelx_res_checksum              23717
_shelxl_version_number           20.13