Crystal structure of dichlorido{4-[(<i>E</i>)-(methoxyimino-κ<i>N</i>)methyl]-1,3-thiazol-2-amine-κ<i>N</i>^3^}palladium(II)
Dyakonenko, Viktorita V.; Zholob, Olga O.; Orysyk, Svitlana I.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 71 (2015) m10–m11; doi:10.1107/S2056989014026619

data_2240338
_publ_section_title
;
 Crystal structure of
 dichlorido{4-[(<i>E</i>)-(methoxyimino-\k<i>N</i>)methyl]-1,3-thiazol-2-amine-\k<i>N</i>^3^}palladium(II)
;
_journal_coeditor_code           WM5096
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m10
_journal_page_last               m11
_journal_paper_doi               10.1107/S2056989014026619
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd Cl2 (C5 H7 N3 O S)]'
_chemical_formula_moiety         'C5 H7 Cl2 N3 O Pd S'
_chemical_formula_sum            'C5 H7 Cl2 N3 O Pd S'
_chemical_formula_weight         334.50
_chemical_name_systematic
Dichlorido{4-[(<i>E</i>)-(methoxyimino-\k<i>N</i>)methyl]-1,3-thiazol-2-amine-\k<i>N</i>^3^}palladium(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.347(3)
_cell_length_b                   13.583(2)
_cell_length_c                   16.411(3)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    294
_cell_measurement_theta_max      31.6830
_cell_measurement_theta_min      3.7590
_cell_volume                     969.0(7)
_computing_cell_refinement
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4284
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' '
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details
;
Flack (1983), 969 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                2028
_reflns_number_total             2106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5096sup1.cf
_cod_data_source_block           I
_cod_database_code               2240338
_cod_database_fobs_code          2240338