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###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
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data_global
_audit_creation_method
;
manual editing of the CIF file
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007.
;
_journal_date_recd_electronic     2010-10-26
_journal_date_accepted     2010-11-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     12
_journal_page_first     m1551
_journal_page_last     m1552
_journal_paper_category     QM
_journal_coeditor_code     NK2068
_publ_contact_author_name
;
Guzei, Ilia A.
;
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email     iguzei@chem.wisc.edu
_publ_contact_author_fax     '608-262-0381'
_publ_contact_author_phone     '608-263-4694'
_publ_section_title
;
Bis(2-hydroxyethanaminium) tetrachloridopalladate(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Guzei, Ilia A.'
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
and Department of Chemistry
University of Johannesburg
Auckland Park Kingsway Campus
Auckland Park 2006
South Africa
;
    'Spencer, Lara C.'
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
    'Yankey, Margaret'
;
Department of Chemistry
University of Johannesburg
Auckland Park Kingsway Campus
Auckland Park 2006
South Africa
;
    'Darkwa, James'
;
Department of Chemistry
University of Johannesburg
Auckland Park Kingsway Campus
Auckland Park 2006
South Africa
;
_publ_section_synopsis     .
data_I
_chemical_name_systematic
;
Bis(2-hydroxyethanaminium) tetrachloridopalladate(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C2 H8 N O +), Cl4 Pd 2-'
_chemical_formula_sum     'C4 H16 Cl4 N2 O2 Pd'
_chemical_formula_iupac     '(C2 H8 N O)2 [Pd Cl4]'
_chemical_formula_weight     372.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.9401(4)
_cell_length_b     8.1621(4)
_cell_length_c     8.5921(4)
_cell_angle_alpha     90.00
_cell_angle_beta     103.445(2)
_cell_angle_gamma     90.00
_cell_volume     609.78(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9951
_cell_measurement_theta_min     3.42
_cell_measurement_theta_max     30.55
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     2.028
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     368
_exptl_absorpt_coefficient_mu     2.372
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_absorpt_correction_T_min     0.5364
_exptl_absorpt_correction_T_max     0.8708
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     .
_diffrn_radiation_monochromator     'mirror optics'
_diffrn_measurement_device_type     'Bruker SMART APEXII area-detector'
_diffrn_measurement_method     '0.60° ω and 0.6° φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14744
_diffrn_reflns_av_R_equivalents     0.0242
_diffrn_reflns_av_sigmaI/netI     0.0130
_diffrn_reflns_theta_min     3.42
_diffrn_reflns_theta_max     30.55
_diffrn_reflns_theta_full     30.55
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1851
_reflns_number_gt     1769
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0128
_refine_ls_R_factor_gt     0.0118
_refine_ls_wR_factor_gt     0.0275
_refine_ls_wR_factor_ref     0.0282
_refine_ls_goodness_of_fit_ref     0.983
_refine_ls_restrained_S_all     0.983
_refine_ls_number_reflns     1851
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0111P)²+0.3119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.429
_refine_diff_density_min     -0.503
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd' -0.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
and
FCF_filter (Guzei 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 1.0000 1.0000 0.5000 0.00979(3) Uani d S 1 . .
    Cl Cl1 0.73683(3) 0.96899(3) 0.46100(3) 0.01355(5) Uani d . 1 . .
    Cl Cl2 1.04022(3) 0.81392(3) 0.70777(3) 0.01331(5) Uani d . 1 . .
    O O1 0.57008(9) 0.31533(9) 0.44982(9) 0.01677(15) Uani d . 1 . .
    H H1 0.6147 0.2245 0.4527 0.025 Uiso calc R 1 . .
    N N1 0.74116(10) 0.59194(11) 0.58009(10) 0.01328(16) Uani d . 1 . .
    H H1A 0.6491 0.6449 0.5570 0.016 Uiso calc R 1 . .
    H H1C 0.8177 0.6650 0.6185 0.016 Uiso calc R 1 . .
    H H1B 0.7404 0.5135 0.6552 0.016 Uiso calc R 1 . .
    C C1 0.62509(12) 0.42371(14) 0.34444(12) 0.01645(19) Uani d . 1 . .
    H H1E 0.5438 0.5041 0.2987 0.020 Uiso calc R 1 . .
    H H1D 0.6487 0.3600 0.2551 0.020 Uiso calc R 1 . .
    C C2 0.76792(13) 0.51374(13) 0.43181(13) 0.01585(19) Uani d . 1 . .
    H H2A 0.8549 0.4359 0.4604 0.019 Uiso calc R 1 . .
    H H2B 0.7951 0.5988 0.3610 0.019 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Pd1 0.00874(5) 0.00986(5) 0.01049(5) 0.00005(3) 0.00164(3) -0.00051(3)
    Cl1 0.01008(10) 0.01379(10) 0.01650(11) 0.00018(8) 0.00250(8) 0.00104(8)
    Cl2 0.01270(10) 0.01301(10) 0.01342(10) -0.00109(8) 0.00143(8) 0.00129(7)
    O1 0.0146(3) 0.0126(3) 0.0239(4) 0.0011(3) 0.0062(3) 0.0002(3)
    N1 0.0124(4) 0.0126(4) 0.0146(4) -0.0007(3) 0.0028(3) 0.0006(3)
    C1 0.0148(4) 0.0202(5) 0.0141(4) 0.0002(4) 0.0029(4) -0.0009(4)
    C2 0.0136(4) 0.0199(5) 0.0153(4) -0.0011(4) 0.0059(4) -0.0009(4)
_geom_special_details
;
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 Cl2 . 2.3074(2) yes
    Pd1 Cl1 . 2.3119(3) yes
    O1 C1 . 1.4322(13) ?
    O1 H1 . 0.8400 ?
    N1 C2 . 1.4932(13) ?
    N1 H1A . 0.9100 ?
    N1 H1C . 0.9100 ?
    N1 H1B . 0.9100 ?
    C1 C2 . 1.5127(15) ?
    C1 H1E . 0.9900 ?
    C1 H1D . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl2 Pd1 Cl1 3_776 . 89.409(8) yes
    Cl2 Pd1 Cl1 . . 90.591(9) yes
    C1 O1 H1 . . 109.5 ?
    C2 N1 H1A . . 109.5 ?
    C2 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    C2 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    H1C N1 H1B . . 109.5 ?
    O1 C1 C2 . . 111.14(8) ?
    O1 C1 H1E . . 109.4 ?
    C2 C1 H1E . . 109.4 ?
    O1 C1 H1D . . 109.4 ?
    C2 C1 H1D . . 109.4 ?
    H1E C1 H1D . . 108.0 ?
    N1 C2 C1 . . 110.29(8) ?
    N1 C2 H2A . . 109.6 ?
    C1 C2 H2A . . 109.6 ?
    N1 C2 H2B . . 109.6 ?
    C1 C2 H2B . . 109.6 ?
    H2A C2 H2B . . 108.1 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C1 C2 N1 . . . . -51.28(11) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A O1 3_666 0.91 1.97 2.8370(12) 157.8
    O1 H1 Cl1 1_545 0.84 2.35 3.1869(8) 179.3
    N1 H1C Cl2 . 0.91 2.30 3.2048(9) 169.9
