#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316840
loop_
_publ_author_name
'Chuan-Fu Sun'
'Chun-Li Hu'
'Xiang Xu'
'Jiang-Gao Mao'
_publ_section_title
;
 Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties
 of Three New Palladium(II) Iodates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9581
_journal_page_last               9589
_journal_paper_doi               10.1021/ic101370v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ba I4 O12 Pd'
_chemical_formula_weight         943.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.491(4)
_cell_angle_beta                 94.387(10)
_cell_angle_gamma                112.421(9)
_cell_formula_units_Z            1
_cell_length_a                   5.7529(17)
_cell_length_b                   7.330(2)
_cell_length_c                   8.119(3)
_cell_measurement_reflns_used    359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3910
_cell_measurement_theta_min      2.6569
_cell_volume                     298.81(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2284
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    15.167
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.326
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.376
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(8)
_refine_ls_extinction_coef       0.0032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0359
_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/[σ²(Fo²)+(0.0600P)²+1.2589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                1642
_reflns_number_total             1676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101370v_si_001_3.cif
_cod_data_source_block           BaPd(IO3)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        298.81(16)
_cod_original_sg_symbol_Hall     P1
_cod_database_code               4316840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.03064(19) 0.74435(13) 0.75187(13) 0.0145(3) Uani 1 1 d . . .
Pd1 Pd 0.2434(2) 0.74162(19) 1.22761(18) 0.0112(3) Uani 1 1 d . . .
I1 I 0.33837(16) 0.38844(12) 0.92744(11) 0.0109(2) Uani 1 1 d . . .
I2 I 0.32913(18) 0.43564(13) 1.44081(12) 0.0120(2) Uani 1 1 d . . .
I3 I 0.63785(15) 1.08720(12) 1.60081(11) 0.0105(2) Uani 1 1 d . . .
I4 I 0.71273(18) 1.05132(13) 1.09741(12) 0.0137(3) Uani 1 1 d . . .
O1 O 0.138(2) 0.5349(16) 0.9848(15) 0.016(2) Uani 1 1 d . . .
O2 O 0.455(3) 0.391(2) 1.1384(18) 0.026(3) Uani 1 1 d . . .
O3 O 0.062(3) 0.1419(16) 0.8468(19) 0.024(3) Uani 1 1 d . . .
O4 O 0.105(2) 0.5188(17) 1.3403(15) 0.015(2) Uani 1 1 d . . .
O5 O 0.200(3) 0.4385(19) 1.6364(17) 0.022(3) Uani 1 1 d . . .
O6 O 0.609(2) 0.6823(18) 1.5230(18) 0.021(3) Uani 1 1 d . . .
O7 O 0.319(3) 0.9563(16) 1.4585(16) 0.019(2) Uani 1 1 d . . .
O8 O 0.657(3) 1.3472(17) 1.6291(19) 0.024(3) Uani 1 1 d . . .
O9 O 0.515(3) 1.0541(19) 1.7972(16) 0.020(3) Uani 1 1 d . . .
O10 O 0.373(2) 0.9610(15) 1.1087(15) 0.017(2) Uani 1 1 d . . .
O11 O 0.844(3) 1.085(2) 1.3160(19) 0.027(3) Uani 1 1 d . . .
O12 O 0.725(3) 0.8071(16) 0.9789(17) 0.020(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Ba1 O8 84.1(4) 1_455 1_444 ?
O12 Ba1 O3 66.9(4) 1_455 1_565 ?
O8 Ba1 O3 137.8(4) 1_444 1_565 ?
O12 Ba1 O5 134.2(4) 1_455 1_554 ?
O8 Ba1 O5 64.7(4) 1_444 1_554 ?
O3 Ba1 O5 155.9(4) 1_565 1_554 ?
O12 Ba1 O6 80.0(4) 1_455 1_454 ?
O8 Ba1 O6 64.1(4) 1_444 1_454 ?
O3 Ba1 O6 80.5(4) 1_565 1_454 ?
O5 Ba1 O6 111.5(4) 1_554 1_454 ?
O12 Ba1 O9 119.1(4) 1_455 1_554 ?
O8 Ba1 O9 155.5(4) 1_444 1_554 ?
O3 Ba1 O9 64.7(4) 1_565 1_554 ?
O5 Ba1 O9 91.7(4) 1_554 1_554 ?
O6 Ba1 O9 124.1(4) 1_454 1_554 ?
O12 Ba1 O1 80.9(4) 1_455 . ?
O8 Ba1 O1 74.6(4) 1_444 . ?
O3 Ba1 O1 126.3(4) 1_565 . ?
O5 Ba1 O1 59.7(4) 1_554 . ?
O6 Ba1 O1 135.8(4) 1_454 . ?
O9 Ba1 O1 100.0(4) 1_554 . ?
O12 Ba1 O10 73.7(4) 1_455 . ?
O8 Ba1 O10 127.1(4) 1_444 . ?
O3 Ba1 O10 74.7(4) 1_565 . ?
O5 Ba1 O10 98.4(4) 1_554 . ?
O6 Ba1 O10 149.2(4) 1_454 . ?
O9 Ba1 O10 59.8(3) 1_554 . ?
O1 Ba1 O10 55.1(3) . . ?
O12 Ba1 I2 157.2(2) 1_455 1_554 ?
O8 Ba1 I2 75.7(3) 1_444 1_554 ?
O3 Ba1 I2 135.9(3) 1_565 1_554 ?
O5 Ba1 I2 24.9(3) 1_554 1_554 ?
O6 Ba1 I2 100.2(3) 1_454 1_554 ?
O9 Ba1 I2 79.9(3) 1_554 1_554 ?
O1 Ba1 I2 83.5(2) . 1_554 ?
O10 Ba1 I2 110.2(2) . 1_554 ?
O12 Ba1 I3 137.6(2) 1_455 1_554 ?
O8 Ba1 I3 137.0(3) 1_444 1_554 ?
O3 Ba1 I3 72.8(3) 1_565 1_554 ?
O5 Ba1 I3 83.6(3) 1_554 1_554 ?
O6 Ba1 I3 106.2(3) 1_454 1_554 ?
O9 Ba1 I3 24.3(3) 1_554 1_554 ?
O1 Ba1 I3 114.7(3) . 1_554 ?
O10 Ba1 I3 83.7(2) . 1_554 ?
I2 Ba1 I3 64.62(3) 1_554 1_554 ?
O12 Ba1 Pd1 64.7(3) 1_455 . ?
O8 Ba1 Pd1 97.2(3) 1_444 . ?
O3 Ba1 Pd1 97.1(3) 1_565 . ?
O5 Ba1 Pd1 85.9(3) 1_554 . ?
O6 Ba1 Pd1 141.9(3) 1_454 . ?
O9 Ba1 Pd1 87.1(3) 1_554 . ?
O1 Ba1 Pd1 29.2(2) . . ?
O10 Ba1 Pd1 29.9(2) . . ?
I2 Ba1 Pd1 106.96(4) 1_554 . ?
I3 Ba1 Pd1 109.25(4) 1_554 . ?
O7 Pd1 O4 89.1(5) . . ?
O7 Pd1 O1 173.6(5) . . ?
O4 Pd1 O1 93.6(5) . . ?
O7 Pd1 O10 92.1(5) . . ?
O4 Pd1 O10 178.3(5) . . ?
O1 Pd1 O10 85.2(4) . . ?
O7 Pd1 Ba1 130.1(3) . . ?
O4 Pd1 Ba1 130.5(3) . . ?
O1 Pd1 Ba1 44.5(3) . . ?
O10 Pd1 Ba1 47.9(3) . . ?
O2 I1 O3 102.2(7) . . ?
O2 I1 O1 100.3(6) . . ?
O3 I1 O1 92.5(6) . . ?
O5 I2 O6 99.3(7) . . ?
O5 I2 O4 94.9(5) . . ?
O6 I2 O4 99.5(5) . . ?
O5 I2 Ba1 39.8(4) . 1_556 ?
O6 I2 Ba1 82.1(4) . 1_556 ?
O4 I2 Ba1 62.8(4) . 1_556 ?
O8 I3 O9 97.7(6) . . ?
O8 I3 O7 94.0(5) . . ?
O9 I3 O7 94.2(6) . . ?
O8 I3 Ba1 111.8(5) . 1_556 ?
O9 I3 Ba1 38.3(4) . 1_556 ?
O7 I3 Ba1 58.7(4) . 1_556 ?
O11 I4 O12 101.2(7) . . ?
O11 I4 O10 99.4(6) . . ?
O12 I4 O10 100.8(5) . . ?
I1 O1 Pd1 116.3(6) . . ?
I1 O1 Ba1 119.0(5) . . ?
Pd1 O1 Ba1 106.3(4) . . ?
I1 O3 Ba1 130.2(7) . 1_545 ?
I2 O4 Pd1 118.9(6) . . ?
I2 O5 Ba1 115.4(6) . 1_556 ?
I2 O6 Ba1 122.6(6) . 1_656 ?
I3 O7 Pd1 122.2(7) . . ?
I3 O8 Ba1 136.5(7) . 1_666 ?
I3 O9 Ba1 117.4(6) . 1_556 ?
I4 O10 Pd1 115.4(6) . . ?
I4 O10 Ba1 112.0(5) . . ?
Pd1 O10 Ba1 102.2(4) . . ?
I4 O12 Ba1 128.4(6) . 1_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O12 2.714(13) 1_455 ?
Ba1 O8 2.728(12) 1_444 ?
Ba1 O3 2.738(12) 1_565 ?
Ba1 O5 2.744(12) 1_554 ?
Ba1 O6 2.750(13) 1_454 ?
Ba1 O9 2.760(13) 1_554 ?
Ba1 O1 2.900(11) . ?
Ba1 O10 3.013(12) . ?
Ba1 I2 3.8759(16) 1_554 ?
Ba1 I3 3.9532(16) 1_554 ?
Ba1 Pd1 3.969(2) . ?
Pd1 O7 1.989(11) . ?
Pd1 O4 2.014(11) . ?
Pd1 O1 2.018(11) . ?
Pd1 O10 2.025(11) . ?
I1 O2 1.785(13) . ?
I1 O3 1.800(12) . ?
I1 O1 1.859(12) . ?
I2 O5 1.803(13) . ?
I2 O6 1.810(12) . ?
I2 O4 1.845(10) . ?
I2 Ba1 3.8759(16) 1_556 ?
I3 O8 1.817(12) . ?
I3 O9 1.831(13) . ?
I3 O7 1.834(14) . ?
I3 Ba1 3.9532(16) 1_556 ?
I4 O11 1.788(15) . ?
I4 O12 1.822(11) . ?
I4 O10 1.826(13) . ?
O3 Ba1 2.738(12) 1_545 ?
O5 Ba1 2.744(12) 1_556 ?
O6 Ba1 2.750(13) 1_656 ?
O8 Ba1 2.728(12) 1_666 ?
O9 Ba1 2.760(13) 1_556 ?
O12 Ba1 2.714(13) 1_655 ?
