Bis[3,3-dimethyl-2-(2-oxoethylidene)indolinyl-κ^2^<i>N</i>,<i>O</i>]palladium(II)
Khaledi, Hamid; Olmstead, Marilyn M.; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m929–; doi:10.1107/S1600536811022069

data_2230728
_publ_section_title
;
 Bis[3,3-dimethyl-2-(2-oxoethylidene)indolinyl-\k^2^<i>N</i>,<i>O</i>]palladium(II)
;
_journal_coeditor_code           IS2718
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m929
_journal_paper_doi               10.1107/S1600536811022069
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C12 H12 N O)2]'
_chemical_formula_moiety         'C24 H24 N2 O2 Pd'
_chemical_formula_sum            'C24 H24 N2 O2 Pd'
_chemical_formula_weight         478.85
_chemical_name_systematic
;
Bis[3,3-dimethyl-2-(2-oxoethylidene)indolinyl-
\k^2^<i>N</i>,<i>O</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                87.750(3)
_cell_angle_beta                 73.271(3)
_cell_angle_gamma                70.565(3)
_cell_formula_units_Z            3
_cell_length_a                   10.453(2)
_cell_length_b                   12.669(3)
_cell_length_c                   13.056(3)
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.26
_cell_volume                     1558.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material
'SHELXL97  (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13381
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4905
_reflns_number_total             6083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2718.cif
_cod_data_source_block           I
_cod_original_cell_volume        1558.5(6)
_cod_database_code               2230728
_cod_database_fobs_code          2230728