A second monoclinic polymorph of (pyridine-2-carboxaldehyde oximato-κ^2^<i>N</i>,<i>N</i>')(pyridine-2-carboxaldehyde oxime-κ^2^<i>N</i>,<i>N</i>')palladium(II) chloride
Ha, Kwang; Acta Crystallographica Section E 68 (2012) m176–m177; doi:10.1107/S1600536812001559

data_2233647
_publ_section_title
;
 A second monoclinic polymorph of (pyridine-2-carboxaldehyde
 oximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-2-carboxaldehyde
 oxime-\k^2^<i>N</i>,<i>N</i>')palladium(II) chloride
;
_journal_coeditor_code           TK5047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m177
_journal_paper_doi               10.1107/S1600536812001559
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C6 H5 N2 O) (C6 H6 N2 O)] Cl'
_chemical_formula_moiety         'C12 H11 N4 O2 Pd +, Cl -'
_chemical_formula_sum            'C12 H11 Cl N4 O2 Pd'
_chemical_formula_weight         385.10
_chemical_name_systematic
;
(pyridine-2-carboxaldehyde
oximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-2-carboxaldehyde
oxime-\k^2^<i>N</i>,<i>N</i>')palladium(II) chloride
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.447(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0865(16)
_cell_length_b                   12.1439(14)
_cell_length_c                   8.2723(9)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.31
_cell_volume                     1288.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3935
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.893702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0350P)^2^+2.4037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1188
_reflns_number_total             1312
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2233647
_cod_database_fobs_code          2233647