Bis{μ-2-[(dimethylamino)methyl]benzeneselenolato}bis[chloridopalladium(II)] dichloromethane hemisolvate
Chakravorty, Tapash; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) m113–m114; doi:10.1107/S1600536811055322

data_2233494
_publ_section_title
;
 Bis{\m-2-[(dimethylamino)methyl]benzeneselenolato}bis[chloridopalladium(II)]
 dichloromethane hemisolvate
;
_journal_coeditor_code           HG5157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_page_last               m114
_journal_paper_doi               10.1107/S1600536811055322
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd2 (C9 H12 N Se)2 Cl2] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C18 H24 Cl2 N2 Pd2 Se2 , 0.5(C H2 Cl2)'
_chemical_formula_sum            'C18.5 H25 Cl3 N2 Pd2 Se2'
_chemical_formula_weight         752.47
_chemical_name_systematic
;
Bis{\m-2-[(dimethylamino)methyl]benzeneselenolato}bis[chloridopalladium(II)]
dichloromethane hemisolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.21190(10)
_cell_length_b                   14.78950(10)
_cell_length_c                   12.09680(10)
_cell_measurement_reflns_used    16933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.3542
_cell_measurement_theta_min      4.7077
_cell_volume                     2542.59(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22757
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    4.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.447
_refine_ls_abs_structure_details 'Flack (1983), <b>2261 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.015(13)
_refine_ls_extinction_coef       0.0067(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+6.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4971
_reflns_number_total             5323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5157.cif
_cod_data_source_block           I
_cod_database_code               2233494
_cod_database_fobs_code          2233494