Chlorido[4-(pyridin-2-yl-κ<i>N</i>)pyrimidine-2-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>]palladium(II)
Zhu, Hai-Bin; Hou, Xian-Shan; Acta Crystallographica Section E 66 (2010) m1685–; doi:10.1107/S1600536810049184

data_2228278
_publ_section_title
;
 Chlorido[4-(pyridin-2-yl-\k<i>N</i>)pyrimidine-2-sulfonato-\k^2^<i>N</i>^3^,<i>O</i>]palladium(II)
;
_journal_coeditor_code           CV5004
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1685
_journal_paper_doi               10.1107/S1600536810049184
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C9 H6 N3 O3 S) Cl]'
_chemical_formula_moiety         'C9 H6 Cl N3 O3 Pd S'
_chemical_formula_sum            'C9 H6 Cl N3 O3 Pd S'
_chemical_formula_weight         378.09
_chemical_name_systematic
;
Chlorido[4-(pyridin-2-yl-\k<i>N</i>)pyrimidine-2-sulfonato-
\k^2^<i>N</i>^3^,<i>O</i>]palladium(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4598(16)
_cell_length_b                   6.5974(7)
_cell_length_c                   11.0844(12)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_cell_volume                     1130.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9511
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.609
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0313P)^2^+0.4917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                1433
_reflns_number_total             1522
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5004.cif
_cod_data_source_block           I
_cod_database_code               2228278
_cod_database_fobs_code          2228278