Low-dimensional compounds containing bioactive ligands. IV. Unusual ionic forms of 5-chloroquinolin-8-ol
Vranec, Peter; Potočňák, Ivan; Repovský, Peter; Acta Crystallographica Section C 68 (2012) m370–m376; doi:10.1107/S0108270112047452

data_2018703
_publ_section_title
;
 Low-dimensional compounds containing bioactive ligands. IV. Unusual ionic
 forms of 5-chloroquinolin-8-ol
;
_journal_coeditor_code           FG3281
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m370
_journal_page_last               m376
_journal_paper_doi               10.1107/S0108270112047452
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C9 H7 Cl N O)2 [Pd Cl4]'
_chemical_formula_moiety         '2(C9 H7 Cl N O +), Pd Cl4 2-'
_chemical_formula_sum            'C18 H14 Cl6 N2 O2 Pd'
_chemical_formula_weight         609.41
_chemical_name_systematic
;
Bis(5-chloro-8-hydroxyquinolinium) tetrachloridopalladate(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                 94.903(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2339(2)
_cell_length_b                   21.7998(8)
_cell_length_c                   13.0306(4)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.1210
_cell_measurement_theta_min      2.9707
_cell_volume                     2047.37(11)
_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)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(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, large Be window)'
_diffrn_measurement_method       '\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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8968
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2007), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2861
_exptl_crystal_size_mid          0.1419
_exptl_crystal_size_min          0.0526
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+0.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                3467
_reflns_number_total             4226
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fg3281.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018703
_cod_database_fobs_code          2018703