{4-Allyloxy-2,6-bis[(dimethylamino)methyl]phenyl-κ^3^<i>C</i>^1^,<i>N</i>,<i>N</i>'}iodidopalladium(II)
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Dijkstra, Harm P.; Koten, Gerard von; Acta Crystallographica Section E 63 (2007) m1096–m1098; doi:10.1107/S1600536807012433

data_2212800
_publ_section_title
{4-Allyloxy-2,6-bis[(dimethylamino)methyl]phenyl-\k^3^<i>C</i>^1^,<i>N</i>,<i>N</i>'}iodidopalladium(II)
_journal_coeditor_code           BT2299
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1096
_journal_page_last               m1098
_journal_paper_doi               10.1107/S1600536807012433
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd I (C15 H23 N2 O1)]'
_chemical_formula_moiety         'C15 H23 I1 N2 O1 Pd1'
_chemical_formula_sum            'C15 H23 I N2 O Pd'
_chemical_formula_weight         480.65
_chemical_name_systematic
;
{4-Allyloxy-2,6-bis[(dimethylamino)methyl]phenyl-
\k^3^C^1^,N,N'}iodopalladium(II)
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9663(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.94040(10)
_cell_length_b                   12.75630(10)
_cell_length_c                   15.0229(2)
_cell_measurement_reflns_used    36031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1713.06(3)
_computing_cell_refinement
'DENZO (Version 1.11.0; Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'manual editing of the SHELXL97 output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF97 (Beurskens <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35105
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABST in PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0084P)^2^+1.5384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                3613
_reflns_number_total             3926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212800
_cod_database_fobs_code          2212800