Chlorido(1,2-dimethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^){2-[(diphenoxyphosphanyl)oxy]phenyl-κ^2^<i>C</i>^1^,<i>P</i>}palladium(II)
Błaszczyk, Izabela; Trzeciak, Anna M.; Gniewek, Andrzej; Acta Crystallographica Section E 68 (2012) m227–m228; doi:10.1107/S1600536812003431

data_2233403
_publ_section_title
;
 Chlorido(1,2-dimethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^){2-[(diphenoxyphosphanyl)oxy]phenyl-\k^2^<i>C</i>^1^,<i>P</i>}palladium(II)
;
_journal_coeditor_code           BT5799
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536812003431
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C18 H14 O3 P) Cl (C5 H8 N2)]'
_chemical_formula_moiety         'C23 H22 Cl N2 O3 P Pd'
_chemical_formula_sum            'C23 H22 Cl N2 O3 P Pd'
_chemical_formula_weight         547.25
_chemical_name_systematic
;
Chlorido(1,2-dimethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^){2-
[(diphenoxyphosphanyl)oxy]phenyl-\k^2^<i>C</i>^1^,<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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.30(3)
_cell_angle_beta                 84.83(3)
_cell_angle_gamma                69.08(3)
_cell_formula_units_Z            2
_cell_length_a                   9.212(4)
_cell_length_b                   9.370(4)
_cell_length_c                   14.295(5)
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      5.00
_cell_volume                     1146.2(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12801
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0102P)^2^+2.9228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                4855
_reflns_number_total             5113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5799.cif
_cod_data_source_block           I
_cod_database_code               2233403
_cod_database_fobs_code          2233403