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###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
bis[lead(II) carbonate] barium difluoride
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C2 Ba F2 O6 Pb2'
_chemical_formula_structural     '(Pb C O3)2 Ba F2'
_chemical_formula_iupac     '(Pb C O3)2 Ba F2'
_chemical_formula_weight     709.74
_symmetry_cell_setting     'trigonal'
_symmetry_space_group_name_H-M     'R -3 m'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'y, x, -z'
    'x-y, -y, -z'
    '-x, -x+y, -z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'y+2/3, x+1/3, -z+1/3'
    'x-y+2/3, -y+1/3, -z+1/3'
    '-x+2/3, -x+y+1/3, -z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    'y+1/3, x+2/3, -z+2/3'
    'x-y+1/3, -y+2/3, -z+2/3'
    '-x+1/3, -x+y+2/3, -z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-y, -x, z'
    '-x+y, y, z'
    'x, x-y, z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-y+2/3, -x+1/3, z+1/3'
    '-x+y+2/3, y+1/3, z+1/3'
    'x+2/3, x-y+1/3, z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
    '-y+1/3, -x+2/3, z+2/3'
    '-x+y+1/3, y+2/3, z+2/3'
    'x+1/3, x-y+2/3, z+2/3'
_cell_length_a     5.1865(4)
_cell_length_b     5.1865(4)
_cell_length_c     23.4881(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     547.18(6)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     2163
_cell_measurement_theta_min     2.64
_cell_measurement_theta_max     28.98
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     6.462
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     894
_exptl_absorpt_coefficient_mu     51.412
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(HABITUS; Herrendorf, 1993-97)'
_exptl_absorpt_correction_T_min     0.013
_exptl_absorpt_correction_T_max     0.138
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2535
_diffrn_reflns_av_R_equivalents     0.069
_diffrn_reflns_av_sigmaI/netI     0.026
_diffrn_reflns_theta_min     2.60
_diffrn_reflns_theta_max     29.75
_diffrn_reflns_theta_full     29.75
_diffrn_measured_fraction_theta_max     0.339
_diffrn_measured_fraction_theta_full     0.339
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 > 2sigma(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     237
_reflns_number_gt     236
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.020
_refine_ls_R_factor_gt     0.020
_refine_ls_wR_factor_gt     0.044
_refine_ls_wR_factor_ref     0.044
_refine_ls_goodness_of_fit_ref     1.336
_refine_ls_restrained_S_all     1.336
_refine_ls_number_reflns     237
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     none
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0071P)²+10.9202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.38
_refine_diff_density_min     -1.32
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef     0.0061(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'F' 'F' 0.0171 0.0103
                         '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'
    'Ba' 'Ba' -0.3244 2.2819
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pb' 'Pb' -3.3944 10.1111
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS (Dowty, 1998)'
_computing_publication_material     'SHELXL97'
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
    Ba 0.0000 0.0000 0.0000 0.0166(3) Uani d S 1 . . Ba
    Pb 0.0000 0.0000 0.215633(15) 0.0106(2) Uani d S 1 . . Pb
    F 0.0000 0.0000 0.3101(3) 0.0258(19) Uani d S 1 . . F
    O 0.1435(5) 0.2871(10) 0.5694(2) 0.0135(9) Uani d S 1 . . O
    C 0.0000 0.0000 0.5705(5) 0.013(2) Uani d S 1 . . C
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
    Ba 0.0210(4) 0.0210(4) 0.0078(4) 0.01049(18) 0.000 0.000
    Pb 0.0115(2) 0.0115(2) 0.0089(3) 0.00573(12) 0.000 0.000
    F 0.036(3) 0.036(3) 0.005(3) 0.0181(15) 0.000 0.000
    O 0.0102(15) 0.006(2) 0.023(2) 0.0032(10) 0.0007(9) 0.0013(17)
    C 0.018(4) 0.018(4) 0.003(4) 0.0089(19) 0.000 0.000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Ba O 31 2.850(5) y
    Ba O 7_444 2.850(5) ?
    Ba O 32_445 2.850(5) ?
    Ba O 8_554 2.850(5) ?
    Ba O 33_545 2.850(5) ?
    Ba O 9_454 2.850(5) ?
    Ba F 13_444 3.0438(13) y
    Ba F 25 3.0438(13) ?
    Ba F 13_554 3.0438(13) ?
    Ba F 25_445 3.0438(13) ?
    Ba F 13_544 3.0438(13) ?
    Ba F 25_455 3.0438(13) ?
    Pb F . 2.219(7) y
    Pb O 13_444 2.6456(10) y
    Pb O 15_554 2.6456(10) ?
    Pb O 14_544 2.6456(10) ?
    Pb O 14_554 2.6456(10) ?
    Pb O 15_444 2.6456(10) ?
    Pb O 13_544 2.6456(10) ?
    Pb O 32_445 3.262(5) y
    Pb O 31 3.262(5) ?
    Pb O 33_545 3.262(5) ?
    F Ba 7 3.0438(13) ?
    F Ba 7_445 3.0438(13) ?
    F Ba 7_455 3.0438(13) ?
    F O 20_556 3.110(8) ?
    F O 21_556 3.110(8) ?
    F O 19_556 3.110(8) ?
    F O 13_444 3.129(5) ?
    F O 15_554 3.129(5) ?
    F O 14_544 3.129(5) ?
    F O 14_554 3.129(5) ?
    F O 15_444 3.129(5) ?
    F O 13_544 3.129(5) ?
    F F 31 3.187(5) ?
    F F 31_445 3.187(5) ?
    F F 31_545 3.187(5) ?
    F C 13_444 3.450(6) ?
    F C 13_554 3.450(6) ?
    F C 13_544 3.450(6) ?
    F Pb 31 4.464(5) ?
    F Pb 31_445 4.464(5) ?
    F Pb 31_545 4.464(5) ?
    F O 14_444 4.623(5) ?
    F O 13_554 4.623(5) ?
    F O 15_544 4.623(5) ?
    F O 19_666 4.999(6) ?
    F O 21_546 4.999(6) ?
    F O 20_456 4.999(6) ?
    F O 21_656 4.999(6) ?
    O C . 1.290(5) ?
    C O 2 1.290(5) y
    C O 3 1.290(5) ?
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
    O Ba O 31 7_444 180.0 ?
    O Ba O 31 32_445 62.41(15) ?
    O Ba O 7_444 32_445 117.59(15) ?
    O Ba O 31 8_554 117.59(15) ?
    O Ba O 7_444 8_554 62.41(15) ?
    O Ba O 32_445 8_554 180.0 ?
    O Ba O 31 33_545 62.41(15) ?
    O Ba O 7_444 33_545 117.59(15) ?
    O Ba O 32_445 33_545 62.41(15) ?
    O Ba O 8_554 33_545 117.59(15) ?
    O Ba O 31 9_454 117.59(15) ?
    O Ba O 7_444 9_454 62.41(15) ?
    O Ba O 32_445 9_454 117.59(15) ?
    O Ba O 8_554 9_454 62.41(15) ?
    O Ba O 33_545 9_454 180.0 ?
    O Ba F 31 13_444 115.98(11) ?
    O Ba F 7_444 13_444 64.02(11) ?
    O Ba F 32_445 13_444 63.59(16) ?
    O Ba F 8_554 13_444 116.41(16) ?
    O Ba F 33_545 13_444 115.97(11) ?
    O Ba F 9_454 13_444 64.03(11) ?
    O Ba F 31 25 64.02(11) ?
    O Ba F 7_444 25 115.98(11) ?
    O Ba F 32_445 25 116.41(16) ?
    O Ba F 8_554 25 63.59(16) ?
    O Ba F 33_545 25 64.03(11) ?
    O Ba F 9_454 25 115.97(11) ?
    F Ba F 13_444 25 180.0 ?
    O Ba F 31 13_554 63.59(16) ?
    O Ba F 7_444 13_554 116.41(16) ?
    O Ba F 32_445 13_554 115.98(11) ?
    O Ba F 8_554 13_554 64.02(11) ?
    O Ba F 33_545 13_554 115.97(11) ?
    O Ba F 9_454 13_554 64.03(11) ?
    F Ba F 13_444 13_554 116.86(8) ?
    F Ba F 25 13_554 63.14(8) ?
    O Ba F 31 25_445 116.41(16) ?
    O Ba F 7_444 25_445 63.59(16) ?
    O Ba F 32_445 25_445 64.02(11) ?
    O Ba F 8_554 25_445 115.98(11) ?
    O Ba F 33_545 25_445 64.03(11) ?
    O Ba F 9_454 25_445 115.97(11) ?
    F Ba F 13_444 25_445 63.14(8) ?
    F Ba F 25 25_445 116.86(8) ?
    F Ba F 13_554 25_445 180.0 ?
    O Ba F 31 13_544 115.97(11) ?
    O Ba F 7_444 13_544 64.03(11) ?
    O Ba F 32_445 13_544 115.97(11) ?
    O Ba F 8_554 13_544 64.03(11) ?
    O Ba F 33_545 13_544 63.59(16) ?
    O Ba F 9_454 13_544 116.41(16) ?
    F Ba F 13_444 13_544 116.86(8) ?
    F Ba F 25 13_544 63.14(8) ?
    F Ba F 13_554 13_544 116.86(8) ?
    F Ba F 25_445 13_544 63.14(8) ?
    O Ba F 31 25_455 64.03(11) ?
    O Ba F 7_444 25_455 115.97(11) ?
    O Ba F 32_445 25_455 64.03(11) ?
    O Ba F 8_554 25_455 115.97(11) ?
    O Ba F 33_545 25_455 116.41(16) ?
    O Ba F 9_454 25_455 63.59(16) ?
    F Ba F 13_444 25_455 63.14(8) ?
    F Ba F 25 25_455 116.86(8) ?
    F Ba F 13_554 25_455 63.14(8) ?
    F Ba F 25_445 25_455 116.86(8) ?
    F Ba F 13_544 25_455 180.0 ?
    F Pb O . 13_444 79.53(10) ?
    F Pb O . 15_554 79.53(10) ?
    O Pb O 13_444 15_554 116.78(6) ?
    F Pb O . 14_544 79.53(10) ?
    O Pb O 13_444 14_544 116.78(6) ?
    O Pb O 15_554 14_544 116.78(6) ?
    F Pb O . 14_554 79.53(10) ?
    O Pb O 13_444 14_554 67.9(2) ?
    O Pb O 15_554 14_554 49.9(2) ?
    O Pb O 14_544 14_554 157.2(2) ?
    F Pb O . 15_444 79.53(10) ?
    O Pb O 13_444 15_444 49.9(2) ?
    O Pb O 15_554 15_444 157.2(2) ?
    O Pb O 14_544 15_444 67.9(2) ?
    O Pb O 14_554 15_444 116.78(6) ?
    F Pb O . 13_544 79.53(10) ?
    O Pb O 13_444 13_544 157.2(2) ?
    O Pb O 15_554 13_544 67.9(2) ?
    O Pb O 14_544 13_544 49.9(2) ?
    O Pb O 14_554 13_544 116.78(6) ?
    O Pb O 15_444 13_544 116.78(6) ?
    F Pb O . 32_445 148.49(8) ?
    O Pb O 13_444 32_445 71.98(17) ?
    O Pb O 15_554 32_445 125.31(6) ?
    O Pb O 14_544 32_445 101.30(10) ?
    O Pb O 14_554 32_445 101.30(10) ?
    O Pb O 15_444 32_445 71.98(17) ?
    O Pb O 13_544 32_445 125.31(6) ?
    F Pb O . 31 148.49(8) ?
    O Pb O 13_444 31 101.30(10) ?
    O Pb O 15_554 31 71.98(17) ?
    O Pb O 14_544 31 125.31(6) ?
    O Pb O 14_554 31 71.98(17) ?
    O Pb O 15_444 31 125.31(6) ?
    O Pb O 13_544 31 101.30(10) ?
    O Pb O 32_445 31 53.83(14) ?
    F Pb O . 33_545 148.49(8) ?
    O Pb O 13_444 33_545 125.31(6) ?
    O Pb O 15_554 33_545 101.30(10) ?
    O Pb O 14_544 33_545 71.98(16) ?
    O Pb O 14_554 33_545 125.31(6) ?
    O Pb O 15_444 33_545 101.30(10) ?
    O Pb O 13_544 33_545 71.98(16) ?
    O Pb O 32_445 33_545 53.83(14) ?
    O Pb O 31 33_545 53.83(14) ?
    O C O . 2 119.96(4) y
    O C O . 3 119.96(4) ?
    O C O 2 3 119.96(4) ?
data_global
_journal_date_recd_electronic     2002-07-15
_journal_date_accepted     2002-08-02
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      9
_journal_page_first     i132
_journal_page_last     i134
_journal_paper_category     FI
_publ_contact_author_name     'Matthias Weil'
_publ_contact_author_address
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
_publ_contact_author_email     'mweil@mail.zserv.tuwien.ac.at'
_publ_contact_author_fax     '+43 1 58801 17199'
_publ_contact_author_phone     '+43 1 58801 17122'
_publ_section_title
;
The ordered hydrocerussite-type structure of (PbCO₃)₂.BaF₂
;
loop_
    _publ_author_name
    _publ_author_address
    'Weil, Matthias'
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
_publ_section_synopsis
;
(PbCO₃)₂.BaF₂ crystallizes in the ordered hydrocerussite-type structure,
with a stacking sequence of [c(h)₂]₃ of the close-packed metal atoms.
;
