(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')dichloridopalladium(II) 1,4-dioxane hemisolvate
Gutiérrez Márquez, Ricardo Alfredo; Crisóstomo-Lucas, Carmela; Morales-Morales, David; Hernández-Ortega, Simón; Acta Crystallographica Section E 70 (2014) m218–; doi:10.1107/S1600536814009507

data_2239559
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')dichloridopalladium(II)
 1,4-dioxane hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m218
_journal_paper_doi               10.1107/S1600536814009507
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd Cl (C10 H8 N2)2], 0.5C4 H8 O2'
_chemical_formula_moiety         'C10 H8 Cl2 N2 Pd, 0.5 (C4 H8 O2)'
_chemical_formula_sum            'C12 H12 Cl2 N2 O Pd'
_chemical_formula_weight         377.54
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')dichloridopalladium(II)
1,4-dioxane hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2416(5)
_cell_length_b                   14.6215(10)
_cell_length_c                   12.9562(9)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.79
_cell_volume                     1322.44(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and SHELXTL (Sheldrick, 2008)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7244
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         2.786
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       Prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0933P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1813
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5358sup1.cf
_cod_data_source_block           I
_cod_database_code               2239559
_cod_database_fobs_code          2239559
_shelx_estimated_absorpt_t_min   0.537
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              3502
_shelx_res_checksum              43545
_shelxl_version_number           20.13