#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017493.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_2017493
loop_
_publ_author_name
'Zhang, Fan'
'Jiao, Zhi-Wei'
'Shen, De-Zhong'
'Shen, Guang-Qiu'
'Wang, Xiao-Qing'
_publ_section_title
;
 CdZn₂KB₂O₆F, a new fluoride borate crystal
;
_journal_coeditor_code           SQ3218
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i3
_journal_paper_doi               10.1107/S0108270109050069
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cd Zn2 K B2 O6 F'
_chemical_formula_moiety         'B2 Cd F O6 Zn2 - , K +'
_chemical_formula_sum            'B2 Cd F K O6 Zn2'
_chemical_formula_weight         418.86
_chemical_name_systematic
;
cadmium dizinc potassium borate fluoride
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.0381(6)
_cell_length_b                   5.0381(6)
_cell_length_c                   15.1550(19)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      4.86
_cell_volume                     333.13(7)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2534
_diffrn_reflns_theta_full        37.48
_diffrn_reflns_theta_max         37.48
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.932
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.549
_refine_diff_density_min         -2.288
_refine_ls_extinction_coef       0.0201(17)
_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   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0374
_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)+(0.0015P)²+4.4689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                547
_reflns_number_total             599
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3218.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               2017493
_cod_database_fobs_code          2017493
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'
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_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'
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) ?
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
