Crystal structure of bis(2-{1-[(<i>E</i>)-(4-fluorobenzyl)imino]ethyl}phenolato-κ^2^<i>N</i>,<i>O</i>)palladium(II)
Mohd Tajuddin, Amalina; Bahron, Hadariah; Mohd Zaki, Hamizah; Kassim, Karimah; Chantrapromma, Suchada; Acta Crystallographica Section E 71 (2015) 350–353; doi:10.1107/S2056989015004405

data_2240487
_publ_section_title
;
 Crystal structure of
 bis(2-{1-[(<i>E</i>)-(4-fluorobenzyl)imino]ethyl}phenolato-\k^2^<i>N</i>,<i>O</i>)palladium(II)
;
_journal_coeditor_code           SJ5444
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              350
_journal_page_last               353
_journal_paper_doi               10.1107/S2056989015004405
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd (C15 H13 F N O)2]'
_chemical_formula_moiety         'C30 H26 F2 N2 O2 Pd'
_chemical_formula_sum            'C30 H26 F2 N2 O2 Pd'
_chemical_formula_weight         590.93
_chemical_melting_point_gt       508
_chemical_melting_point_lt       510
_chemical_name_systematic
;
Bis(2-{1-[(<i>E</i>)-(4-fluorobenzyl)imino]ethyl}phenolato-\k^2^<i>N</i>,<i>O</i>)palladium(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.963(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5924(5)
_cell_length_b                   21.9212(14)
_cell_length_c                   9.3475(5)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.24
_cell_volume                     1274.97(15)
_computing_cell_refinement
;
APEX2 (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009),
Mercury (Macrae <i>et al</i>., 2006) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38866
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0086P)^2^+1.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                2720
_reflns_number_total             2776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5444sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240487
_cod_database_fobs_code          2240487