Bis[(1<i>RS</i>,2<i>RS</i>)-4,4'-(1-azaniumyl-2-hydroxyethane-1,2-diyl)dipyridinium] tris[tetrachloridopalladate(II)]
Campos-Gaxiola, Jose J.; Baez-Castro, Alberto; Cruz-Enriquez, Adriana; Hopfl, Herbert; Parra-Hake, Miguel; Acta Crystallographica Section E 69 (2013) m65–m66; doi:10.1107/S1600536812050817

data_2237233
_publ_section_title
;
 Bis[(1<i>RS</i>,2<i>RS</i>)-4,4'-(1-azaniumyl-2-hydroxyethane-1,2-diyl)dipyridinium]
 tris[tetrachloridopalladate(II)]
;
_journal_coeditor_code           SU2540
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m65
_journal_page_last               m66
_journal_paper_doi               10.1107/S1600536812050817
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H16 N3 O)2 [Pd Cl4]3'
_chemical_formula_moiety         '2(C12 H16 N3 O 3+), 3(Cl4 Pd 2-)'
_chemical_formula_sum            'C24 H32 Cl12 N6 O2 Pd3'
_chemical_formula_weight         1181.16
_chemical_name_systematic
;
Bis[(1<i>RS</i>,2<i>RS</i>)-4,4'-(1-azaniumyl-2-hydroxyethane-1,2-
diyl)dipyridinium] tris[tetrachloridopalladate(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.541(2)
_cell_angle_beta                 81.314(2)
_cell_angle_gamma                78.7170(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6970(7)
_cell_length_b                   7.7339(7)
_cell_length_c                   15.7254(13)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.72
_cell_volume                     905.40(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.6862
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0322P)^2^+2.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                2927
_reflns_number_total             3143
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2540.cif
_cod_data_source_block           I
_cod_database_code               2237233
_cod_database_fobs_code          2237233