A potential anticancer agent: 5-chloro-7-iodo-8-hydroxyquinolinium dichlorido(5-chloro-7-iodoquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)palladium(II) dihydrate
Vranec, Peter; Potočňák, Ivan; Acta Crystallographica Section E 67 (2011) m1508–m1509; doi:10.1107/S1600536811040803

data_2232225
_publ_section_title
;
 A potential anticancer agent: 5-chloro-7-iodo-8-hydroxyquinolinium
 dichlorido(5-chloro-7-iodoquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)palladium(II)
 dihydrate
;
_journal_coeditor_code           FF2030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1508
_journal_page_last               m1509
_journal_paper_doi               10.1107/S1600536811040803
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C9 H6 Cl1 I1 N1 O1) [Pd Cl2 (C9 H4 Cl1 I1 N1 O1)], 2H2 O'
_chemical_formula_moiety
'C9 H6 N1 O1 Cl1 I1 +, C9 H4 N1 O1 Cl3 I1 Pd1 -, 2(H2 O)'
_chemical_formula_sum            'C18 H14 Cl4 I2 N2 O4 Pd'
_chemical_formula_weight         824.31
_chemical_name_systematic
;
5-chloro-7-iodo-8-hydroxyquinolinium
dichlorido(5-chloro-7-iodoquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)palladium(II)
dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.455(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.3212(10)
_cell_length_b                   7.7028(2)
_cell_length_c                   18.4128(5)
_cell_measurement_reflns_used    14809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6100
_cell_measurement_theta_min      2.9963
_cell_volume                     4713.7(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and CALC-OH (Nardelli, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       \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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24287
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.4357
_exptl_crystal_size_mid          0.1366
_exptl_crystal_size_min          0.0707
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0265P)^2^+28.2625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3888
_reflns_number_total             4641
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232225
_cod_database_fobs_code          2232225