#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206325.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_7206325
loop_
_publ_author_name
'Niu, Jing-Yang'
'Ma, Xiang'
'Zhao, Jun-Wei'
'Ma, Peng-Tao'
'Zhang, Chao'
'Wang, Jing-Ping'
_publ_section_title
;
 A novel organic--inorganic hybrid turbine-shaped hexa-Zn sandwiched
 tungstoarsenate(iii)
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4834
_journal_paper_doi               10.1039/c1ce05358b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H66 As2 N12 O72 W18 Zn6'
_chemical_formula_weight         5382.13
_chemical_name_systematic
;

?

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.00
_cell_angle_beta                 104.00
_cell_angle_gamma                104.00
_cell_formula_units_Z            1
_cell_length_a                   13.175(4)
_cell_length_b                   13.175(4)
_cell_length_c                   13.175(4)
_cell_measurement_reflns_used    447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.10
_cell_measurement_theta_min      2.73
_cell_volume                     2040.5(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    27.888
_exptl_absorpt_correction_T_max  0.2138
_exptl_absorpt_correction_T_min  0.0817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.278
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0405
_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)+(0.0499P)²+40.7117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1942
_reflns_number_total             2383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05358b.txt
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2040.8(10)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7206325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.26163(5) 0.10343(5) 0.06924(5) 0.0249(2) Uani 1 1 d . . .
W2 W 0.49769(5) 0.16497(5) 0.27844(5) 0.02453(19) Uani 1 1 d . . .
W3 W 0.33914(5) 0.13243(5) 0.47057(5) 0.02416(19) Uani 1 1 d . . .
As1 As 0.33763(15) 0.33763(15) 0.33763(15) 0.0181(5) Uani 1 3 d S . .
Zn1 Zn 0.43794(14) 0.39269(13) 0.67288(14) 0.0242(4) Uani 1 1 d . . .
O1 O 0.2071(10) -0.0077(10) -0.0494(9) 0.043(3) Uani 1 1 d . . .
O2 O 0.1727(7) 0.1964(7) 0.0398(8) 0.019(2) Uani 1 1 d U . .
O3 O 0.3610(8) 0.2014(9) 0.0264(8) 0.029(2) Uani 1 1 d . . .
O4 O 0.3809(9) 0.0612(9) 0.1446(8) 0.029(2) Uani 1 1 d . . .
O5 O 0.3694(8) 0.2521(8) 0.2284(8) 0.022(2) Uani 1 1 d . . .
O6 O 0.5469(9) 0.2413(9) 0.1829(9) 0.032(2) Uani 1 1 d . . .
O7 O 0.5884(9) 0.0904(9) 0.2880(9) 0.035(3) Uani 1 1 d . . .
O8 O 0.5685(8) 0.2939(8) 0.3957(8) 0.026(2) Uani 1 1 d . . .
O9 O 0.4091(8) 0.1102(9) 0.3604(8) 0.030(2) Uani 1 1 d . . .
O10 O 0.4440(8) 0.2695(8) 0.5485(8) 0.027(2) Uani 1 1 d . . .
O11 O 0.3754(10) 0.0465(9) 0.5403(9) 0.038(3) Uani 1 1 d . . .
C1 C 0.3057(15) 0.3612(14) 0.8242(15) 0.042(4) Uani 1 1 d . . .
H1A H 0.2728 0.3969 0.7749 0.050 Uiso 1 1 calc R . .
H1B H 0.3281 0.4103 0.8993 0.050 Uiso 1 1 calc R . .
C2 C 0.2223(17) 0.2550(18) 0.8117(18) 0.057(5) Uani 1 1 d . . .
H2A H 0.2047 0.2035 0.7386 0.068 Uiso 1 1 calc R . .
H2B H 0.2530 0.2226 0.8655 0.068 Uiso 1 1 calc R . .
N1 N 0.4040(12) 0.3403(12) 0.7984(11) 0.040(3) Uani 1 1 d . . .
H1C H 0.3937 0.2673 0.7806 0.048 Uiso 1 1 calc R . .
H1D H 0.4632 0.3741 0.8595 0.048 Uiso 1 1 calc R . .
N2 N 0.1202(16) 0.2747(17) 0.8278(17) 0.080(7) Uani 1 1 d . . .
H2C H 0.0715 0.2110 0.8199 0.121 Uiso 1 1 calc R . .
H2D H 0.0917 0.3038 0.7779 0.121 Uiso 1 1 calc R . .
H2E H 0.1363 0.3210 0.8953 0.121 Uiso 1 1 calc R . .
O1W O 0.621(3) -0.112(3) 0.215(3) 0.082(10) Uani 0.50 1 d PU . .
O2W O 0.466(3) -0.099(3) 0.038(3) 0.100(12) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 W1 O3 100.2(5) . . ?
O1 W1 O4 98.7(5) . . ?
O3 W1 O4 90.3(5) . . ?
O1 W1 O2 102.8(5) . . ?
O3 W1 O2 82.2(5) . . ?
O4 W1 O2 158.2(4) . . ?
O1 W1 O2 100.9(5) . 3 ?
O3 W1 O2 157.5(4) . 3 ?
O4 W1 O2 78.9(4) . 3 ?
O2 W1 O2 100.5(6) . 3 ?
O1 W1 O5 168.7(5) . . ?
O3 W1 O5 73.2(4) . . ?
O4 W1 O5 72.6(4) . . ?
O2 W1 O5 85.6(4) . . ?
O2 W1 O5 84.7(3) 3 . ?
O7 W2 O8 104.4(5) . . ?
O7 W2 O9 100.9(5) . . ?
O8 W2 O9 89.8(4) . . ?
O7 W2 O6 98.6(5) . . ?
O8 W2 O6 89.1(4) . . ?
O9 W2 O6 160.2(4) . . ?
O7 W2 O4 98.7(5) . . ?
O8 W2 O4 156.9(4) . . ?
O9 W2 O4 87.3(4) . . ?
O6 W2 O4 86.1(4) . . ?
O7 W2 O5 168.7(4) . . ?
O8 W2 O5 84.5(4) . . ?
O9 W2 O5 86.1(4) . . ?
O6 W2 O5 74.2(4) . . ?
O4 W2 O5 72.5(4) . . ?
O11 W3 O10 105.0(5) . . ?
O11 W3 O9 101.5(5) . . ?
O10 W3 O9 91.4(5) . . ?
O11 W3 O6 100.0(5) . 3 ?
O10 W3 O6 87.3(4) . 3 ?
O9 W3 O6 158.1(5) . 3 ?
O11 W3 O3 97.9(5) . 3 ?
O10 W3 O3 156.6(4) . 3 ?
O9 W3 O3 88.4(5) . 3 ?
O6 W3 O3 84.3(5) 3 3 ?
O11 W3 O5 168.1(5) . 3 ?
O10 W3 O5 84.6(4) . 3 ?
O9 W3 O5 85.0(4) . 3 ?
O6 W3 O5 73.1(4) 3 3 ?
O3 W3 O5 72.1(4) 3 3 ?
O5 As1 O5 97.7(4) 2 . ?
O5 As1 O5 97.7(4) 2 3 ?
O5 As1 O5 97.7(4) . 3 ?
O8 Zn1 O10 80.1(4) 5_666 . ?
O8 Zn1 N1 106.0(5) 5_666 . ?
O10 Zn1 N1 112.9(5) . . ?
O8 Zn1 O10 91.1(4) 5_666 5_666 ?
O10 Zn1 O10 146.5(6) . 5_666 ?
N1 Zn1 O10 100.6(5) . 5_666 ?
O8 Zn1 O8 144.4(6) 5_666 3 ?
O10 Zn1 O8 89.4(4) . 3 ?
N1 Zn1 O8 109.3(5) . 3 ?
O10 Zn1 O8 79.1(4) 5_666 3 ?
O8 Zn1 Zn1 117.7(3) 5_666 5_666 ?
O10 Zn1 Zn1 117.6(3) . 5_666 ?
N1 Zn1 Zn1 116.7(4) . 5_666 ?
O10 Zn1 Zn1 40.1(3) 5_666 5_666 ?
O8 Zn1 Zn1 40.1(3) 3 5_666 ?
O8 Zn1 Zn1 40.9(3) 5_666 6_666 ?
O10 Zn1 Zn1 40.3(3) . 6_666 ?
N1 Zn1 Zn1 123.1(4) . 6_666 ?
O10 Zn1 Zn1 119.2(3) 5_666 6_666 ?
O8 Zn1 Zn1 116.4(3) 3 6_666 ?
Zn1 Zn1 Zn1 119.985(3) 5_666 6_666 ?
W1 O2 W1 138.4(5) . 2 ?
W1 O3 W3 122.2(5) . 2 ?
W1 O4 W2 121.4(5) . . ?
As1 O5 W2 117.5(5) . . ?
As1 O5 W3 118.0(5) . 2 ?
W2 O5 W3 92.4(3) . 2 ?
As1 O5 W1 133.5(5) . . ?
W2 O5 W1 93.3(3) . . ?
W3 O5 W1 92.5(3) 2 . ?
W2 O6 W3 119.9(5) . 2 ?
W2 O8 Zn1 132.7(5) . 6_666 ?
W2 O8 Zn1 126.1(5) . 2 ?
Zn1 O8 Zn1 99.0(4) 6_666 2 ?
W3 O9 W2 151.5(6) . . ?
W3 O10 Zn1 128.4(5) . . ?
W3 O10 Zn1 130.7(5) . 6_666 ?
Zn1 O10 Zn1 99.6(4) . 6_666 ?
N1 C1 C2 110.5(15) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 110.5(18) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C1 N1 Zn1 114.6(11) . . ?
C1 N1 H1C 108.6 . . ?
Zn1 N1 H1C 108.6 . . ?
C1 N1 H1D 108.6 . . ?
Zn1 N1 H1D 108.6 . . ?
H1C N1 H1D 107.6 . . ?
C2 N2 H2C 109.5 . . ?
C2 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C2 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
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
W1 O1 1.716(10) . ?
W1 O3 1.895(10) . ?
W1 O4 1.924(10) . ?
W1 O2 1.930(8) . ?
W1 O2 2.018(8) 3 ?
W1 O5 2.341(9) . ?
W2 O7 1.722(10) . ?
W2 O8 1.847(10) . ?
W2 O9 1.905(9) . ?
W2 O6 1.925(11) . ?
W2 O4 1.962(10) . ?
W2 O5 2.319(9) . ?
W3 O11 1.705(10) . ?
W3 O10 1.853(10) . ?
W3 O9 1.901(9) . ?
W3 O6 1.958(10) 3 ?
W3 O3 1.965(10) 3 ?
W3 O5 2.338(10) 3 ?
As1 O5 1.803(10) 2 ?
As1 O5 1.803(10) . ?
As1 O5 1.803(10) 3 ?
Zn1 O8 2.035(10) 5_666 ?
Zn1 O10 2.042(10) . ?
Zn1 N1 2.042(13) . ?
Zn1 O10 2.048(10) 5_666 ?
Zn1 O8 2.072(10) 3 ?
Zn1 Zn1 3.1236(19) 5_666 ?
Zn1 Zn1 3.1236(19) 6_666 ?
O2 W1 2.018(8) 2 ?
O3 W3 1.965(10) 2 ?
O5 W3 2.338(10) 2 ?
O6 W3 1.958(10) 2 ?
O8 Zn1 2.035(10) 6_666 ?
O8 Zn1 2.072(10) 2 ?
O10 Zn1 2.048(10) 6_666 ?
C1 N1 1.49(2) . ?
C1 C2 1.50(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.48(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O1W 0.90 2.02 2.90(4) 164.7 4_656
N1 H1D O11 0.90 2.42 3.186(18) 143.0 2_556
N2 H2C O1 0.89 2.00 2.85(2) 159.0 6_556
N2 H2D O7 0.89 2.45 3.14(2) 134.1 3
N2 H2E O4 0.89 2.10 2.96(2) 160.5 2_556
N2 H2E O2W 0.89 2.54 3.01(5) 113.6 2_556
