#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009180
loop_
_publ_author_name
'Kang, Sung Kwon'
'Miller, Gordon J.'
_publ_section_title
;
 BaAg₂
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900134
_journal_paper_doi               10.1107/S0108270199098595
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Ba1 Ag2'
_chemical_formula_sum            'Ag2 Ba'
_chemical_formula_weight         353.08
_chemical_name_systematic        ?
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9511(10)
_cell_length_b                   8.0427(16)
_cell_length_c                   8.4362(17)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      6.83
_cell_volume                     335.93(12)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1990)'
_computing_data_reduction        TEXSAN
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.476
_diffrn_measured_fraction_theta_max 0.476
_diffrn_measurement_device_type  'Rigaku AFC-6R'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1007
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.826
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    6.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.934
_refine_diff_density_min         -3.681
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0132P)²+14.8353P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                267
_reflns_number_total             289
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb0118.cif
_cod_data_source_block           QB0118
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0132P)^2^+14.8353P] where P = (Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0132P)^2^+14.8353P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_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
_atom_site_type_symbol
Ba1 0 .25 .53875(11) .0189(3) Uani d S 1 . . Ba
Ag2 0 .44776(12) .16449(10) .0227(3) Uani d S 1 . . Ag
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
Ba1 .0222(5) .0163(5) .0183(5) .000 .000 .000
Ag2 .0205(5) .0300(5) .0175(5) .000 .000 -.0014(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ag2 Ba1 Ag2 13_455 14_455 55.68(3)
Ag2 Ba1 Ag2 13_455 14 119.54(4)
Ag2 Ba1 Ag2 14_455 14 93.26(3)
Ag2 Ba1 Ag2 13_455 13 93.26(3)
Ag2 Ba1 Ag2 14_455 13 119.54(4)
Ag2 Ba1 Ag2 14 13 55.68(3)
Ag2 Ba1 Ag2 13_455 9_566 133.358(15)
Ag2 Ba1 Ag2 14_455 9_566 92.056(13)
Ag2 Ba1 Ag2 14 9_566 92.056(13)
Ag2 Ba1 Ag2 13 9_566 133.358(15)
Ag2 Ba1 Ag2 13_455 10_556 92.056(13)
Ag2 Ba1 Ag2 14_455 10_556 133.358(15)
Ag2 Ba1 Ag2 14 10_556 133.358(15)
Ag2 Ba1 Ag2 13 10_556 92.056(13)
Ag2 Ba1 Ag2 9_566 10_556 88.31(4)
Ag2 Ba1 Ag2 13_455 2 48.719(18)
Ag2 Ba1 Ag2 14_455 2 76.14(3)
Ag2 Ba1 Ag2 14 2 76.14(3)
Ag2 Ba1 Ag2 13 2 48.719(18)
Ag2 Ba1 Ag2 9_566 2 162.58(3)
Ag2 Ba1 Ag2 10_556 2 109.11(2)
Ag2 Ba1 Ag2 13_455 . 76.14(3)
Ag2 Ba1 Ag2 14_455 . 48.719(18)
Ag2 Ba1 Ag2 14 . 48.719(18)
Ag2 Ba1 Ag2 13 . 76.14(3)
Ag2 Ba1 Ag2 9_566 . 109.11(2)
Ag2 Ba1 Ag2 10_556 . 162.58(3)
Ag2 Ba1 Ag2 2 . 53.47(4)
Ag2 Ba1 Ag2 13_455 6 162.96(3)
Ag2 Ba1 Ag2 14_455 6 109.286(16)
Ag2 Ba1 Ag2 14 6 48.57(3)
Ag2 Ba1 Ag2 13 6 87.944(18)
Ag2 Ba1 Ag2 9_566 6 47.428(19)
Ag2 Ba1 Ag2 10_556 6 104.89(3)
Ag2 Ba1 Ag2 2 6 124.23(2)
Ag2 Ba1 Ag2 . 6 87.689(15)
Ag2 Ba1 Ag2 13_455 5_445 48.57(3)
Ag2 Ba1 Ag2 14_455 5_445 87.944(18)
Ag2 Ba1 Ag2 14 5_445 162.96(3)
Ag2 Ba1 Ag2 13 5_445 109.286(16)
Ag2 Ba1 Ag2 9_566 5_445 104.89(3)
Ag2 Ba1 Ag2 10_556 5_445 47.428(19)
Ag2 Ba1 Ag2 2 5_445 87.689(15)
Ag2 Ba1 Ag2 . 5_445 124.23(2)
Ag2 Ba1 Ag2 6 5_445 146.00(4)
Ag2 Ba1 Ag2 13_455 5_545 109.286(16)
Ag2 Ba1 Ag2 14_455 5_545 162.96(3)
Ag2 Ba1 Ag2 14 5_545 87.944(18)
Ag2 Ba1 Ag2 13 5_545 48.57(3)
Ag2 Ba1 Ag2 9_566 5_545 104.89(3)
Ag2 Ba1 Ag2 10_556 5_545 47.428(18)
Ag2 Ba1 Ag2 2 5_545 87.689(15)
Ag2 Ba1 Ag2 . 5_545 124.23(2)
Ag2 Ba1 Ag2 6 5_545 84.14(3)
Ag2 Ba1 Ag2 5_445 5_545 86.05(3)
Ag2 Ba1 Ag2 13_455 6_455 87.944(18)
Ag2 Ba1 Ag2 14_455 6_455 48.57(3)
Ag2 Ba1 Ag2 14 6_455 109.286(16)
Ag2 Ba1 Ag2 13 6_455 162.96(3)
Ag2 Ba1 Ag2 9_566 6_455 47.428(19)
Ag2 Ba1 Ag2 10_556 6_455 104.89(3)
Ag2 Ba1 Ag2 2 6_455 124.23(2)
Ag2 Ba1 Ag2 . 6_455 87.689(15)
Ag2 Ba1 Ag2 6 6_455 86.05(3)
Ag2 Ba1 Ag2 5_445 6_455 84.14(3)
Ag2 Ba1 Ag2 5_545 6_455 146.00(4)
Ag2 Ag2 Ag2 14 14_455 119.53(6)
Ag2 Ag2 Ag2 14 9_565 118.81(3)
Ag2 Ag2 Ag2 14_455 9_565 118.81(3)
Ag2 Ag2 Ag2 14 2 90.0
Ag2 Ag2 Ag2 14_455 2 90.0
Ag2 Ag2 Ag2 9_565 2 106.85(4)
Ag2 Ag2 Ba1 14 13_455 151.830(16)
Ag2 Ag2 Ba1 14_455 13_455 68.00(2)
Ag2 Ag2 Ba1 9_565 13_455 69.73(3)
Ag2 Ag2 Ba1 2 13_455 62.159(17)
Ag2 Ag2 Ba1 14 13 68.00(2)
Ag2 Ag2 Ba1 14_455 13 151.830(16)
Ag2 Ag2 Ba1 9_565 13 69.73(3)
Ag2 Ag2 Ba1 2 13 62.159(17)
Ba1 Ag2 Ba1 13_455 13 93.26(3)
Ag2 Ag2 Ba1 14 9_566 68.82(2)
Ag2 Ag2 Ba1 14_455 9_566 68.82(2)
Ag2 Ag2 Ba1 9_565 9_566 119.00(5)
Ag2 Ag2 Ba1 2 9_566 134.16(2)
Ba1 Ag2 Ba1 13_455 9_566 133.358(15)
Ba1 Ag2 Ba1 13 9_566 133.358(15)
Ag2 Ag2 Ba1 14 . 63.28(3)
Ag2 Ag2 Ba1 14_455 . 63.28(3)
Ag2 Ag2 Ba1 9_565 . 170.11(5)
Ag2 Ag2 Ba1 2 . 63.264(18)
Ba1 Ag2 Ba1 13_455 . 103.86(3)
Ba1 Ag2 Ba1 13 . 103.86(3)
Ba1 Ag2 Ba1 9_566 . 70.89(2)
Ag2 Ag2 Ba1 14 5_554 63.749(18)
Ag2 Ag2 Ba1 14_455 5_554 137.455(18)
Ag2 Ag2 Ba1 9_565 5_554 61.71(3)
Ag2 Ag2 Ba1 2 5_554 132.069(15)
Ba1 Ag2 Ba1 13_455 5_554 131.43(3)
Ba1 Ag2 Ba1 13 5_554 70.714(16)
Ba1 Ag2 Ba1 9_566 5_554 75.11(3)
Ba1 Ag2 Ba1 . 5_554 124.23(2)
Ag2 Ag2 Ba1 14 5_454 137.455(18)
Ag2 Ag2 Ba1 14_455 5_454 63.749(18)
Ag2 Ag2 Ba1 9_565 5_454 61.71(3)
Ag2 Ag2 Ba1 2 5_454 132.069(15)
Ba1 Ag2 Ba1 13_455 5_454 70.714(16)
Ba1 Ag2 Ba1 13 5_454 131.43(3)
Ba1 Ag2 Ba1 9_566 5_454 75.11(3)
Ba1 Ag2 Ba1 . 5_454 124.23(2)
Ba1 Ag2 Ba1 5_554 5_454 86.05(3)
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
Ba1 Ag2 13_455 3.4056(9) ?
Ba1 Ag2 14_455 3.4056(9) ?
Ba1 Ag2 14 3.4056(9) ?
Ba1 Ag2 13 3.4056(9) ?
Ba1 Ag2 9_566 3.4895(12) ?
Ba1 Ag2 10_556 3.4895(12) ?
Ba1 Ag2 2 3.5353(13) ?
Ba1 Ag2 . 3.5353(13) ?
Ba1 Ag2 6 3.6280(9) ?
Ba1 Ag2 5_445 3.6280(9) ?
Ba1 Ag2 5_545 3.6280(9) ?
Ba1 Ag2 6_455 3.6280(9) ?
Ag2 Ag2 14 2.8653(9) ?
Ag2 Ag2 14_455 2.8653(9) ?
Ag2 Ag2 9_565 2.8998(18) ?
Ag2 Ag2 2 3.181(2) ?
Ag2 Ba1 13_455 3.4056(9) ?
Ag2 Ba1 13 3.4056(9) ?
Ag2 Ba1 9_566 3.4895(12) ?
Ag2 Ba1 5_554 3.6280(9) ?
Ag2 Ba1 5_454 3.6280(9) ?
