#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/29/8102981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102981
loop_
_publ_author_name
'Fan Zhang'
'De-Zhong Shen'
'Guang-Qiu Shen'
'Xiao-Qing Wang'
_publ_section_title
;
 Crystal structure of cadmium dizinc diborate, CdZn2(BO3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'B2 Cd O6 Zn2'
_chemical_formula_structural     CdZn2B2O6
_chemical_formula_sum            'B6 Cd3 O18 Zn6'
_chemical_formula_weight         1082.28
_chemical_name_systematic
; 
cadmium dizinc diborate
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.3091(12)
_cell_length_b                   8.3091(12)
_cell_length_c                   12.1993(15)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.164
_cell_measurement_theta_min      3.287
_cell_volume                     729.41(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.1916
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            908
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    14.073
_exptl_absorpt_correction_T_max  0.3066
_exptl_absorpt_correction_T_min  0.2830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0718
_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/[\s^2^(Fo^2^)+(0.1413P)^2^+3.0212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                256
_reflns_number_total             271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409937.cff
_cod_data_source_block           070912h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               8102981
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+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+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'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+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.9756(3) 0.6505(3) 0.8703(7) 0.0278(13) Uani 0.33 18 b d P . .
Zn1 Zn 0.9756(3) 0.6505(3) 0.8703(7) 0.0278(13) Uani 0.67 18 b d P . .
B1 B 0.6667 0.3333 0.993(3) 0.020(8) Uani 1 6 a d S . .
B2 B 1.0000 1.0000 0.911(3) 0.024(9) Uani 1 6 a d S . .
O1 O 0.777(2) 0.5187(17) 0.9937(10) 0.024(3) Uani 1 18 b d . . .
O2 O 1.107(2) 0.9191(19) 0.9108(10) 0.025(3) Uani 1 18 b d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0169(18) 0.0206(18) 0.0425(18) -0.0121(11) 0.0088(16) 0.0068(10)
Zn1 0.0169(18) 0.0206(18) 0.0425(18) -0.0121(11) 0.0088(16) 0.0068(10)
B1 0.016(10) 0.016(10) 0.03(2) 0.000 0.000 0.008(5)
B2 0.019(12) 0.019(12) 0.03(2) 0.000 0.000 0.010(6)
O1 0.022(6) 0.017(7) 0.030(6) -0.002(4) 0.004(5) 0.007(6)
O2 0.025(8) 0.023(8) 0.031(6) 0.001(5) 0.001(5) 0.015(7)
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'
Cd Cd -0.8075 1.2024 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 113.7(6) . 10_664 ?
O2 Cd1 O1 104.7(7) . . ?
O1 Cd1 O1 120.9(7) 10_664 . ?
O2 Cd1 O2 126.6(6) . 12_454 ?
O1 Cd1 O2 98.5(6) 10_664 12_454 ?
O1 Cd1 O2 92.3(6) . 12_454 ?
O2 Cd1 Cd1 140.7(4) . 10_664 ?
O1 Cd1 Cd1 37.0(4) 10_664 10_664 ?
O1 Cd1 Cd1 113.6(4) . 10_664 ?
O2 Cd1 Cd1 62.0(4) 12_454 10_664 ?
O2 Cd1 Zn1 140.7(4) . 10_664 ?
O1 Cd1 Zn1 37.0(4) 10_664 10_664 ?
O1 Cd1 Zn1 113.6(4) . 10_664 ?
O2 Cd1 Zn1 62.0(4) 12_454 10_664 ?
Cd1 Cd1 Zn1 0.00(6) 10_664 10_664 ?
O2 Cd1 Cd1 75.7(4) . 16_664 ?
O1 Cd1 Cd1 154.2(5) 10_664 16_664 ?
O1 Cd1 Cd1 35.4(4) . 16_664 ?
O2 Cd1 Cd1 93.5(4) 12_454 16_664 ?
Cd1 Cd1 Cd1 143.15(16) 10_664 16_664 ?
Zn1 Cd1 Cd1 143.15(16) 10_664 16_664 ?
O2 Cd1 Zn1 75.7(4) . 16_664 ?
O1 Cd1 Zn1 154.2(5) 10_664 16_664 ?
O1 Cd1 Zn1 35.4(4) . 16_664 ?
O2 Cd1 Zn1 93.5(4) 12_454 16_664 ?
Cd1 Cd1 Zn1 143.15(16) 10_664 16_664 ?
Zn1 Cd1 Zn1 143.15(16) 10_664 16_664 ?
Cd1 Cd1 Zn1 0.00(6) 16_664 16_664 ?
O2 Cd1 Cd1 34.1(5) . 18_554 ?
O1 Cd1 Cd1 92.2(4) 10_664 18_554 ?
O1 Cd1 Cd1 96.0(5) . 18_554 ?
O2 Cd1 Cd1 160.6(4) 12_454 18_554 ?
Cd1 Cd1 Cd1 128.90(6) 10_664 18_554 ?
Zn1 Cd1 Cd1 128.90(6) 10_664 18_554 ?
Cd1 Cd1 Cd1 83.32(9) 16_664 18_554 ?
Zn1 Cd1 Cd1 83.32(9) 16_664 18_554 ?
O2 Cd1 Cd1 96.9(5) . 12_454 ?
O1 Cd1 Cd1 125.7(5) 10_664 12_454 ?
O1 Cd1 Cd1 90.2(5) . 12_454 ?
O2 Cd1 Cd1 31.7(4) 12_454 12_454 ?
Cd1 Cd1 Cd1 91.70(9) 10_664 12_454 ?
Zn1 Cd1 Cd1 91.70(9) 10_664 12_454 ?
Cd1 Cd1 Cd1 73.95(3) 16_664 12_454 ?
Zn1 Cd1 Cd1 73.95(3) 16_664 12_454 ?
Cd1 Cd1 Cd1 130.46(15) 18_554 12_454 ?
O1 B1 O1 119.99(6) 3_665 . ?
O1 B1 O1 119.99(6) 3_665 2_655 ?
O1 B1 O1 119.99(6) . 2_655 ?
O2 B2 O2 120.00(3) 3_675 2_765 ?
O2 B2 O2 120.00(3) 3_675 . ?
O2 B2 O2 120.00(3) 2_765 . ?
B1 O1 Zn1 122.3(10) . 16_664 ?
B1 O1 Cd1 122.3(10) . 16_664 ?
B1 O1 Cd1 120.0(13) . . ?
Cd1 O1 Cd1 107.5(6) 16_664 . ?
B2 O2 Cd1 115.3(9) . . ?
B2 O2 Zn1 118.4(13) . 18_554 ?
Cd1 O2 Zn1 114.1(7) . 18_554 ?
B2 O2 Cd1 118.4(13) . 18_554 ?
Cd1 O2 Cd1 114.1(7) . 18_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 1.995(15) . ?
Cd1 O1 2.015(14) 10_664 ?
Cd1 O1 2.094(16) . ?
Cd1 O2 2.130(18) 12_454 ?
Cd1 Cd1 3.3143(15) 10_664 ?
Cd1 Zn1 3.3143(15) 10_664 ?
Cd1 Cd1 3.3143(15) 16_664 ?
Cd1 Zn1 3.3143(15) 16_664 ?
Cd1 Cd1 3.463(2) 18_554 ?
Cd1 Cd1 3.463(2) 12_454 ?
B1 O1 1.342(13) 3_665 ?
B1 O1 1.342(13) . ?
B1 O1 1.342(13) 2_655 ?
B2 O2 1.356(14) 3_675 ?
B2 O2 1.356(13) 2_765 ?
B2 O2 1.356(13) . ?
O1 Zn1 2.015(14) 16_664 ?
O1 Cd1 2.015(14) 16_664 ?
O2 Zn1 2.130(18) 18_554 ?
O2 Cd1 2.130(18) 18_554 ?