#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/92/2219248.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_2219248
loop_
_publ_author_name
'Dordević, Tamara'
_publ_section_title
;
 Barium zinc diarsenate
;
_journal_coeditor_code           BR2081
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_paper_doi               10.1107/S1600536808025336
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ba Zn As2 O7'
_chemical_formula_structural     'Ba Zn As2 O7'
_chemical_formula_sum            'As2 Ba O7 Zn'
_chemical_formula_weight         464.55
_chemical_name_common            'Barium Zinc Diarsenate'
_chemical_name_systematic
;
Barium zinc diarsenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6260(10)
_cell_length_b                   8.557(2)
_cell_length_c                   13.317(3)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      0.407
_cell_volume                     641.1(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski et al.,
2003) and
WinGX (Farrugia, 1999)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11068
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.076
_exptl_absorpt_correction_T_max  0.6896
_exptl_absorpt_correction_T_min  0.2652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.773
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0217
_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/[σ²(Fo²)+(0.0324P)²+1.09P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2747
_reflns_number_total             2807
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219248
_cod_database_fobs_code          2219248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
Ba Ba1 0.21674(4) 0.34610(2) 0.715139(16) 0.01062(5) Uani d 1
Zn Zn1 0.66892(8) 0.14866(4) 0.88747(3) 0.01171(8) Uani d 1
As As1 0.75049(6) 0.03337(3) 0.65727(2) 0.00781(6) Uani d 1
As As2 0.67177(6) 0.31336(4) 0.51369(2) 0.00760(6) Uani d 1
O O1 0.7114(5) 0.1140(3) 0.53795(18) 0.0143(4) Uani d 1
O O2 0.6667(5) -0.1533(3) 0.6483(2) 0.0130(4) Uani d 1
O O3 1.0297(5) 0.0613(3) 0.6914(2) 0.0175(5) Uani d 1
O O4 0.5580(4) 0.1208(3) 0.73543(19) 0.0111(4) Uani d 1
O O5 0.8103(5) 0.3354(3) 0.40399(19) 0.0117(4) Uani d 1
O O6 0.3801(5) 0.3486(3) 0.5158(2) 0.0114(4) Uani d 1
O O7 0.8042(5) 0.4073(3) 0.60893(18) 0.0131(4) Uani d 1
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
O3 Ba1 O3 2_656 1_455 154.69(6)
O3 Ba1 O4 2_656 . 93.77(8)
O3 Ba1 O4 1_455 . 69.23(8)
O3 Ba1 O7 2_656 1_455 124.18(8)
O3 Ba1 O7 1_455 1_455 77.40(8)
O4 Ba1 O7 . 1_455 140.60(7)
O3 Ba1 O6 2_656 . 105.27(9)
O3 Ba1 O6 1_455 . 91.37(8)
O4 Ba1 O6 . . 82.47(7)
O7 Ba1 O6 1_455 . 77.89(8)
O3 Ba1 O2 2_656 2_556 96.19(9)
O3 Ba1 O2 1_455 2_556 77.12(8)
O4 Ba1 O2 . 2_556 118.34(7)
O7 Ba1 O2 1_455 2_556 71.81(8)
O6 Ba1 O2 . 2_556 149.22(8)
O3 Ba1 O4 2_656 2_556 67.32(8)
O3 Ba1 O4 1_455 2_556 123.92(8)
O4 Ba1 O4 . 2_556 157.94(3)
O7 Ba1 O4 1_455 2_556 60.91(7)
O6 Ba1 O4 . 2_556 112.59(7)
O2 Ba1 O4 2_556 2_556 56.12(7)
O3 Ba1 O5 2_656 4_566 82.60(8)
O3 Ba1 O5 1_455 4_566 72.34(8)
O4 Ba1 O5 . 4_566 55.22(7)
O7 Ba1 O5 1_455 4_566 132.28(8)
O6 Ba1 O5 . 4_566 137.57(7)
O2 Ba1 O5 2_556 4_566 66.11(8)
O4 Ba1 O5 2_556 4_566 108.88(7)
O3 Ba1 O5 2_656 3_666 70.18(8)
O3 Ba1 O5 1_455 3_666 135.12(8)
O4 Ba1 O5 . 3_666 133.79(7)
O7 Ba1 O5 1_455 3_666 62.59(7)
O6 Ba1 O5 . 3_666 62.25(7)
O2 Ba1 O5 2_556 3_666 106.58(7)
O4 Ba1 O5 2_556 3_666 52.15(7)
O5 Ba1 O5 4_566 3_666 151.15(6)
O2 Zn1 O5 2_656 4_566 115.47(11)
O2 Zn1 O7 2_656 2_646 145.21(11)
O5 Zn1 O7 4_566 2_646 97.87(11)
O2 Zn1 O6 2_656 4_666 85.52(11)
O5 Zn1 O6 4_566 4_666 118.44(11)
O7 Zn1 O6 2_646 4_666 87.17(10)
O2 Zn1 O4 2_656 . 90.21(11)
O5 Zn1 O4 4_566 . 79.64(10)
O7 Zn1 O4 2_646 . 86.10(10)
O6 Zn1 O4 4_666 . 161.45(10)
O2 Zn1 Ba1 2_656 2_546 142.43(9)
O5 Zn1 Ba1 4_566 2_546 59.85(7)
O7 Zn1 Ba1 2_646 2_546 48.98(7)
O6 Zn1 Ba1 4_666 2_546 130.97(7)
O4 Zn1 Ba1 . 2_546 52.43(7)
O2 Zn1 Ba1 2_656 . 77.81(9)
O5 Zn1 Ba1 4_566 . 51.31(7)
O7 Zn1 Ba1 2_646 . 120.23(7)
O6 Zn1 Ba1 4_666 . 150.26(7)
O4 Zn1 Ba1 . . 44.28(7)
O3 As1 O2 . . 115.24(14)
O3 As1 O4 . . 112.25(14)
O2 As1 O4 . . 106.77(13)
O3 As1 O1 . . 108.22(15)
O2 As1 O1 . . 106.10(13)
O4 As1 O1 . . 107.88(13)
O5 As2 O6 . . 117.03(14)
O5 As2 O7 . . 113.66(13)
O6 As2 O7 . . 109.72(13)
O5 As2 O1 . . 102.27(12)
O6 As2 O1 . . 107.34(13)
O7 As2 O1 . . 105.74(12)
As1 O1 As2 . . 124.67(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O3 2_656 2.641(3)
Ba1 O3 1_455 2.674(3)
Ba1 O4 . 2.734(3)
Ba1 O7 1_455 2.768(3)
Ba1 O6 . 2.809(3)
Ba1 O2 2_556 2.821(3)
Ba1 O4 2_556 2.889(3)
Ba1 O5 4_566 3.002(3)
Ba1 O5 3_666 3.157(2)
Zn1 O2 2_656 1.989(2)
Zn1 O5 4_566 2.034(3)
Zn1 O7 2_646 2.071(3)
Zn1 O6 4_666 2.082(3)
Zn1 O4 . 2.132(3)
As1 O3 . 1.652(3)
As1 O2 . 1.669(2)
As1 O4 . 1.678(2)
As1 O1 . 1.746(2)
As2 O5 . 1.667(3)
As2 O6 . 1.669(3)
As2 O7 . 1.676(2)
As2 O1 . 1.751(2)
