Chlorido{2-[(dimethylamino)methyl]benzeneselenolato-κ^2^<i>N</i>,<i>Se</i>}(triphenylphosphane-κ<i>P</i>)palladium(II)
Takaluoma, Esther M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Acta Crystallographica Section E 70 (2014) m215–; doi:10.1107/S1600536814010678

data_2239560
_publ_section_title
;
 Chlorido{2-[(dimethylamino)methyl]benzeneselenolato-\k^2^<i>N</i>,<i>Se</i>}(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           NK2221
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_paper_doi               10.1107/S1600536814010678
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd Cl (C9 H12 N Se) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H27 Cl N P Pd Se'
_chemical_formula_sum            'C27 H27 Cl N P Pd Se'
_chemical_formula_weight         617.28
_chemical_name_systematic
;
Chlorido{2-[(dimethylamino)methyl]benzeneselenolato-\
\k^2^<i>N</i>,<i>Se</i>}(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.8570(10)
_cell_angle_beta                 66.3850(10)
_cell_angle_gamma                63.8200(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3528(3)
_cell_length_b                   15.0683(4)
_cell_length_c                   15.0721(3)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.47
_cell_volume                     2493.06(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36674
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                7312
_reflns_number_total             9759
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2221sup1.cf
_cod_data_source_block           I
_cod_database_code               2239560
_cod_database_fobs_code          2239560