##############################################################################
###                                                                        ###
###           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 2.4.    #
#                                                                            #
# 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/  #
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# This file may be used for bona fide research purposes within the           #
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data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
cadmium dizinc potassium borate fluoride
;
_chemical_name_common     ?
_chemical_formula_moiety     'B2 Cd F O6 Zn2 - , K +'
_chemical_formula_sum     'B2 Cd F K O6 Zn2'
_chemical_formula_iupac     'Cd Zn2 K B2 O6 F'
_chemical_formula_weight     418.86
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     P-31c
_symmetry_space_group_name_Hall     '-P 3 2c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    '-y, -x, -z+1/2'
    '-x+y, y, -z+1/2'
    'x, x-y, -z+1/2'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    'y, x, z-1/2'
    'x-y, -y, z-1/2'
    '-x, -x+y, z-1/2'
_cell_length_a     5.0381(6)
_cell_length_b     5.0381(6)
_cell_length_c     15.1550(19)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     333.13(7)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     32
_cell_measurement_theta_min     4.86
_cell_measurement_theta_max     23.03
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.1
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     4.176
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     388
_exptl_absorpt_coefficient_mu     10.932
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.243
_exptl_absorpt_correction_T_max     0.335
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2534
_diffrn_reflns_av_R_equivalents     0.0531
_diffrn_reflns_av_sigmaI/netI     0.0308
_diffrn_reflns_theta_min     2.69
_diffrn_reflns_theta_max     37.48
_diffrn_reflns_theta_full     37.48
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     599
_reflns_number_gt     547
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0400
_refine_ls_R_factor_gt     0.0374
_refine_ls_wR_factor_gt     0.0816
_refine_ls_wR_factor_ref     0.0829
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     599
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0015P)²+4.4689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.549
_refine_diff_density_min     -2.288
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0201(17)
_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
    'B' 'B' 0.0013 0.0007
                         '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'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         '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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Bruker, 1997)'
_computing_cell_refinement     'XSCANS (Bruker, 1997)'
_computing_data_reduction     'XSCANS (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Cd Cd1 0.0000 0.0000 0.5000 0.01415(15) Uani d S 1 . .
    Zn Zn1 0.3333 0.6667 0.38347(5) 0.01304(16) Uani d S 1 . .
    K K1 0.0000 1.0000 0.2500 0.0247(4) Uani d S 1 . .
    F F1 0.3333 0.6667 0.2500 0.0320(15) Uani d S 1 . .
    B B1 0.6667 0.3333 0.4055(4) 0.0145(10) Uani d S 1 . .
    O O1 0.3844(6) 0.3166(6) 0.40507(17) 0.0181(5) Uani d . 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
    Cd1 0.01407(18) 0.01407(18) 0.0143(2) 0.00704(9) 0.000 0.000
    Zn1 0.0119(2) 0.0119(2) 0.0153(3) 0.00596(10) 0.000 0.000
    K1 0.0266(6) 0.0266(6) 0.0209(8) 0.0133(3) 0.000 0.000
    F1 0.041(2) 0.041(2) 0.014(2) 0.0204(12) 0.000 0.000
    B1 0.0153(15) 0.0153(15) 0.013(2) 0.0077(7) 0.000 0.000
    O1 0.0146(10) 0.0176(10) 0.0234(11) 0.0090(9) 0.0023(8) 0.0037(9)
_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
    Cd1 O1 8_556 2.297(3) No
    Cd1 O1 2 2.297(3) No
    Cd1 O1 7_556 2.297(3) No
    Cd1 O1 9_556 2.297(3) No
    Cd1 O1 3 2.297(3) No
    Cd1 O1 . 2.297(3) Yes
    Cd1 K1 7_566 3.7888(5) No
    Cd1 K1 1_545 3.7888(5) No
    Zn1 O1 3_565 1.933(3) No
    Zn1 O1 2_665 1.933(3) No
    Zn1 O1 . 1.933(3) Yes
    Zn1 F1 . 2.0228(7) Yes
    Zn1 K1 1_545 3.5430(5) No
    Zn1 K1 . 3.5430(5) No
    Zn1 K1 1_655 3.5430(5) No
    K1 F1 1_565 2.9087(3) No
    K1 F1 1_455 2.9087(3) no
    K1 F1 . 2.9087(3) Yes
    K1 O1 5_565 2.954(3) Yes
    K1 O1 2_565 2.954(3) No
    K1 O1 4_565 2.955(3) No
    K1 O1 1_565 2.955(3) No
    K1 O1 6_565 2.955(3) No
    K1 O1 3_565 2.955(3) No
    K1 Zn1 1_565 3.5430(5) No
    K1 Zn1 4_565 3.5430(5) No
    F1 Zn1 4_665 2.0228(7) No
    F1 K1 1_655 2.9087(3) No
    F1 K1 1_545 2.9087(3) No
    B1 O1 3_665 1.382(3) No
    B1 O1 . 1.382(3) Yes
    B1 O1 2_655 1.382(3) No
    O1 K1 1_545 2.954(3) No
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
    O1 Cd1 O1 8_556 2 180.0000(10)
                                 ?
    O1 Cd1 O1 8_556 7_556 84.93(10) ?
    O1 Cd1 O1 2 7_556 95.07(10) ?
    O1 Cd1 O1 8_556 9_556 84.93(10) ?
    O1 Cd1 O1 2 9_556 95.07(10) ?
    O1 Cd1 O1 7_556 9_556 84.93(10) ?
    O1 Cd1 O1 8_556 3 95.07(10) ?
    O1 Cd1 O1 2 3 84.93(10) ?
    O1 Cd1 O1 7_556 3 95.07(10) ?
    O1 Cd1 O1 9_556 3 180.0 ?
    O1 Cd1 O1 8_556 . 95.08(10) ?
    O1 Cd1 O1 2 . 84.92(10) ?
    O1 Cd1 O1 7_556 . 180.0 ?
    O1 Cd1 O1 9_556 . 95.08(10) ?
    O1 Cd1 O1 3 . 84.92(10) ?
    O1 Cd1 K1 8_556 7_566 51.22(7) ?
    O1 Cd1 K1 2 7_566 128.78(7) ?
    O1 Cd1 K1 7_556 7_566 51.22(7) ?
    O1 Cd1 K1 9_556 7_566 51.22(7) ?
    O1 Cd1 K1 3 7_566 128.78(7) ?
    O1 Cd1 K1 . 7_566 128.78(7) ?
    O1 Cd1 K1 8_556 1_545 128.78(7) ?
    O1 Cd1 K1 2 1_545 51.22(7) ?
    O1 Cd1 K1 7_556 1_545 128.78(7) ?
    O1 Cd1 K1 9_556 1_545 128.78(7) ?
    O1 Cd1 K1 3 1_545 51.22(7) ?
    O1 Cd1 K1 . 1_545 51.22(7) ?
    K1 Cd1 K1 7_566 1_545 180.0 ?
    O1 Zn1 O1 3_565 2_665 117.19(5) ?
    O1 Zn1 O1 3_565 . 117.19(5) ?
    O1 Zn1 O1 2_665 . 117.19(5) ?
    O1 Zn1 F1 3_565 . 99.75(8) ?
    O1 Zn1 F1 2_665 . 99.75(8) ?
    O1 Zn1 F1 . . 99.75(8) ?
    O1 Zn1 K1 3_565 1_545 90.12(8) ?
    O1 Zn1 K1 2_665 1_545 147.13(8) ?
    O1 Zn1 K1 . 1_545 56.50(8) ?
    F1 Zn1 K1 . 1_545 55.184(10) ?
    O1 Zn1 K1 3_565 . 56.50(8) ?
    O1 Zn1 K1 2_665 . 90.12(8) ?
    O1 Zn1 K1 . . 147.13(9) ?
    F1 Zn1 K1 . . 55.184(10) ?
    K1 Zn1 K1 1_545 . 90.633(14) ?
    O1 Zn1 K1 3_565 1_655 147.13(8) ?
    O1 Zn1 K1 2_665 1_655 56.50(8) ?
    O1 Zn1 K1 . 1_655 90.12(8) ?
    F1 Zn1 K1 . 1_655 55.184(10) ?
    K1 Zn1 K1 1_545 1_655 90.633(15) ?
    K1 Zn1 K1 . 1_655 90.633(15) ?
    F1 K1 F1 1_565 1_455 120.0 ?
    F1 K1 F1 1_565 . 120.0 ?
    F1 K1 F1 1_455 . 120.0 ?
    F1 K1 O1 1_565 5_565 62.13(5) ?
    F1 K1 O1 1_455 5_565 84.25(5) ?
    F1 K1 O1 . 5_565 124.59(5) ?
    F1 K1 O1 1_565 2_565 84.25(5) ?
    F1 K1 O1 1_455 2_565 62.13(5) ?
    F1 K1 O1 . 2_565 124.59(5) ?
    O1 K1 O1 5_565 2_565 110.82(10) ?
    F1 K1 O1 1_565 4_565 124.59(5) ?
    F1 K1 O1 1_455 4_565 62.13(5) ?
    F1 K1 O1 . 4_565 84.25(5) ?
    O1 K1 O1 5_565 4_565 63.31(8) ?
    O1 K1 O1 2_565 4_565 124.25(11) ?
    F1 K1 O1 1_565 1_565 62.13(5) ?
    F1 K1 O1 1_455 1_565 124.59(5) ?
    F1 K1 O1 . 1_565 84.25(5) ?
    O1 K1 O1 5_565 1_565 124.25(11) ?
    O1 K1 O1 2_565 1_565 63.31(8) ?
    O1 K1 O1 4_565 1_565 168.50(11) ?
    F1 K1 O1 1_565 6_565 84.25(5) ?
    F1 K1 O1 1_455 6_565 124.59(5) ?
    F1 K1 O1 . 6_565 62.12(5) ?
    O1 K1 O1 5_565 6_565 63.31(8) ?
    O1 K1 O1 2_565 6_565 168.51(11) ?
    O1 K1 O1 4_565 6_565 63.31(8) ?
    O1 K1 O1 1_565 6_565 110.82(10) ?
    F1 K1 O1 1_565 3_565 124.59(5) ?
    F1 K1 O1 1_455 3_565 84.25(5) ?
    F1 K1 O1 . 3_565 62.12(5) ?
    O1 K1 O1 5_565 3_565 168.51(11) ?
    O1 K1 O1 2_565 3_565 63.31(8) ?
    O1 K1 O1 4_565 3_565 110.82(10) ?
    O1 K1 O1 1_565 3_565 63.31(8) ?
    O1 K1 O1 6_565 3_565 124.25(11) ?
    F1 K1 Zn1 1_565 . 114.236(3) ?
    F1 K1 Zn1 1_455 . 114.236(4) ?
    F1 K1 Zn1 . . 34.816(10) ?
    O1 K1 Zn1 5_565 . 156.96(5) ?
    O1 K1 Zn1 2_565 . 90.68(5) ?
    O1 K1 Zn1 4_565 . 111.83(5) ?
    O1 K1 Zn1 1_565 . 57.56(5) ?
    O1 K1 Zn1 6_565 . 94.03(5) ?
    O1 K1 Zn1 3_565 . 33.07(5) ?
    F1 K1 Zn1 1_565 1_565 34.816(10) ?
    F1 K1 Zn1 1_455 1_565 114.237(3) ?
    F1 K1 Zn1 . 1_565 114.236(3) ?
    O1 K1 Zn1 5_565 1_565 94.03(5) ?
    O1 K1 Zn1 2_565 1_565 57.56(5) ?
    O1 K1 Zn1 4_565 1_565 156.96(5) ?
    O1 K1 Zn1 1_565 1_565 33.07(5) ?
    O1 K1 Zn1 6_565 1_565 111.84(5) ?
    O1 K1 Zn1 3_565 1_565 90.68(5) ?
    Zn1 K1 Zn1 . 1_565 90.632(14) ?
    F1 K1 Zn1 1_565 4_565 114.237(3) ?
    F1 K1 Zn1 1_455 4_565 34.816(10) ?
    F1 K1 Zn1 . 4_565 114.236(3) ?
    O1 K1 Zn1 5_565 4_565 57.56(5) ?
    O1 K1 Zn1 2_565 4_565 94.03(5) ?
    O1 K1 Zn1 4_565 4_565 33.07(5) ?
    O1 K1 Zn1 1_565 4_565 156.96(5) ?
    O1 K1 Zn1 6_565 4_565 90.68(5) ?
    O1 K1 Zn1 3_565 4_565 111.84(5) ?
    Zn1 K1 Zn1 . 4_565 131.528(6) ?
    Zn1 K1 Zn1 1_565 4_565 131.529(6) ?
    Zn1 F1 Zn1 . 4_665 180.0 ?
    Zn1 F1 K1 . . 90.0 ?
    Zn1 F1 K1 4_665 . 90.0 ?
    Zn1 F1 K1 . 1_655 90.0 ?
    Zn1 F1 K1 4_665 1_655 90.0 ?
    K1 F1 K1 . 1_655 120.0 ?
    Zn1 F1 K1 . 1_545 90.0 ?
    Zn1 F1 K1 4_665 1_545 90.0 ?
    K1 F1 K1 . 1_545 120.0 ?
    K1 F1 K1 1_655 1_545 120.0 ?
    O1 B1 O1 3_665 . 119.999(6) ?
    O1 B1 O1 3_665 2_655 119.997(6) ?
    O1 B1 O1 . 2_655 119.998(6) ?
    B1 O1 Zn1 . . 123.19(18) ?
    B1 O1 Cd1 . . 121.6(2) ?
    Zn1 O1 Cd1 . . 106.79(12) ?
    B1 O1 K1 . 1_545 114.4(3) ?
    Zn1 O1 K1 . 1_545 90.43(9) ?
    Cd1 O1 K1 . 1_545 91.48(9) ?
data_global
_journal_date_recd_electronic     2009-09-14
_journal_date_accepted     2009-11-20
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2010
_journal_volume     66
_journal_issue      1
_journal_page_first     i1
_journal_page_last     i3
_journal_paper_category     FI
_journal_coeditor_code     SQ3218
_publ_contact_author_name     'Dr Zhang, Fan'
_publ_contact_author_address
;
State Key Laboratory of Enhanced Oil Recovery
Enhanced Oil Recovery Department
Research Institute of Petroleum Exploration and Development
CNPC Beijing 100083
People's Republic of China
;
_publ_contact_author_email     zhangfan902@petrochina.com.cn
_publ_contact_author_fax     '086 010 83598078'
_publ_contact_author_phone     '086 010 83593015'
_publ_section_title
;
CdZn₂KB₂O₆F, a new fluoride borate crystal
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhang, Fan'
;
State Key Laboratory of Enhanced Oil Recovery
Enhanced Oil Recovery Department
Research Institute of Petroleum Exploration and Development
CNPC Beijing 100083
People's Republic of China
and Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Jiao, Zhi-Wei'
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Shen, De-Zhong'
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Shen, Guang-Qiu'
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
    'Wang, Xiao-Qing'
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_section_synopsis
;
CdZn₂KB₂O₆F consists of (001) layers with corner-sharing ZnO₃F
tetrahedra and BO₃ triangles. The Cd atoms occupy six-coordinated interlayer
sites and the K atoms are located in interlayer channels.
;
