{2,6-Bis[(dimethylamino-κ<i>N</i>)methyl]phenyl-κ<i>C</i>}iodopalladium(II) bis(diiodine)
Mills, Allison M.; Beek, Johannus A. M. van; Koten, Gerard van; Spek, Anthony L.; Acta Crystallographica Section C 58 (2002) m304–m306; doi:10.1107/S0108270102005620

data_2012702
_publ_section_title
;{2,6-Bis[(dimethylamino-\k<i>N</i>)methyl]phenyl-\k<i>C</i>}iodopalladium(II)
 bis(diiodine)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m304
_journal_page_last               m306
_journal_paper_doi               10.1107/S0108270102005620
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd I (C12 H19 N2)], 2I2'
_chemical_formula_moiety         'C12 H19 I N2 Pd, 2I2'
_chemical_formula_sum            'C12 H19 I5 N2 Pd'
_chemical_formula_weight         932.19
_chemical_name_systematic
;
[2,6--Bis((dimethylamino--\kN)methyl)phenyl--\kC]iodopalladium(II)
bis(diiodine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.198(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.585(2)
_cell_length_b                   15.510(2)
_cell_length_c                   15.865(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      11.3
_cell_volume                     2151.3(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (de Boer & Duisenberg, 1984)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4036
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        25
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.032
_exptl_absorpt_correction_T_max  0.14030
_exptl_absorpt_correction_T_min  0.06312
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSTOMPA in PLATON; Spek, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          1.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.930
_refine_ls_extinction_coef       0.00323(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0422P)^2^+15.2774P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                3296
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012702
_cod_database_fobs_code          2012702