#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211444.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_7211444
loop_
_publ_author_name
'Yang, Bing-Ping'
'Xu, Xiang'
'Huang, Chao'
'Mao, Jiang-Gao'
_publ_section_title
;
 K4TM4(V2O7)2(IO3)4(H2O) (TM = Zn, Ni, Co): a series of quinary mixed
 metal--vanadium(v)--iodates
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10464
_journal_paper_doi               10.1039/c3ce41653d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(I2 O13 V2 Zn2), 2(O0.50)2H, 4(K)'
_chemical_formula_sum            'H2 I4 K4 O27 V4 Zn4'
_chemical_formula_weight         1563.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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            1
_cell_length_a                   5.5732(6)
_cell_length_b                   5.5732(6)
_cell_length_c                   25.339(4)
_cell_measurement_reflns_used    727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4333
_cell_measurement_theta_min      2.4112
_cell_volume                     681.60(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5152
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    10.011
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0347
_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)+(0.0198P)²+4.2645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                499
_reflns_number_total             537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41653d.cif
_cod_data_source_block           K4Zn4(V2O7)2(IO3)4(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        681.61(16)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7211444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
K1 K 0.6667 0.3333 0.2500 0.0435(10) Uani 1 6 d S
K2 K 1.0000 0.0000 0.5000 0.0303(7) Uani 1 6 d S
Zn1 Zn 0.6667 0.3333 0.39287(4) 0.0159(3) Uani 1 3 d S
V1 V 1.0000 1.0000 0.32055(6) 0.0113(3) Uani 1 3 d S
I1 I 0.3333 0.6667 0.40108(2) 0.01350(19) Uani 1 3 d S
O1 O 0.4178(8) 0.4350(8) 0.43552(15) 0.0187(8) Uani 1 1 d .
O2 O 1.0000 1.0000 0.2500 0.039(3) Uani 1 6 d S
O3 O 0.7616(9) 0.6822(8) 0.34161(15) 0.0211(9) Uani 1 1 d .
O1W O 0.3333 0.6667 0.2500 0.039(6) Uani 0.50 6 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 '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'
I I -0.4742 1.8119 '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'
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
O3 K1 O3 145.09(6) 11_656 3_665
O3 K1 O3 62.61(12) 11_656 12_666
O3 K1 O3 106.26(15) 3_665 12_666
O3 K1 O3 145.09(6) 11_656 .
O3 K1 O3 62.61(12) 3_665 .
O3 K1 O3 145.09(6) 12_666 .
O3 K1 O3 106.26(15) 11_656 2_655
O3 K1 O3 62.61(12) 3_665 2_655
O3 K1 O3 145.09(6) 12_666 2_655
O3 K1 O3 62.61(12) . 2_655
O3 K1 O3 62.61(12) 11_656 10_556
O3 K1 O3 145.09(7) 3_665 10_556
O3 K1 O3 62.61(12) 12_666 10_556
O3 K1 O3 106.26(15) . 10_556
O3 K1 O3 145.09(6) 2_655 10_556
O3 K1 O1W 125.47(8) 11_656 1_655
O3 K1 O1W 65.02(9) 3_665 1_655
O3 K1 O1W 65.02(9) 12_666 1_655
O3 K1 O1W 80.91(9) . 1_655
O3 K1 O1W 125.47(8) 2_655 1_655
O3 K1 O1W 80.91(9) 10_556 1_655
O3 K1 O1W 65.02(8) 11_656 1_545
O3 K1 O1W 80.91(9) 3_665 1_545
O3 K1 O1W 80.91(9) 12_666 1_545
O3 K1 O1W 125.47(8) . 1_545
O3 K1 O1W 65.02(8) 2_655 1_545
O3 K1 O1W 125.47(8) 10_556 1_545
O1W K1 O1W 120.0 1_655 1_545
O3 K1 O2 99.09(9) 11_656 1_545
O3 K1 O2 54.53(8) 3_665 1_545
O3 K1 O2 54.53(8) 12_666 1_545
O3 K1 O2 114.98(8) . 1_545
O3 K1 O2 99.09(9) 2_655 1_545
O3 K1 O2 114.98(8) 10_556 1_545
O1W K1 O2 60.0 1_655 1_545
O1W K1 O2 60.0 1_545 1_545
O3 K1 O2 114.98(8) 11_656 .
O3 K1 O2 99.09(9) 3_665 .
O3 K1 O2 99.09(9) 12_666 .
O3 K1 O2 54.53(8) . .
O3 K1 O2 114.98(8) 2_655 .
O3 K1 O2 54.53(8) 10_556 .
O1W K1 O2 60.0 1_655 .
O1W K1 O2 180.0 1_545 .
O2 K1 O2 120.0 1_545 .
O3 K1 O2 54.53(8) 11_656 1_445
O3 K1 O2 114.98(9) 3_665 1_445
O3 K1 O2 114.98(9) 12_666 1_445
O3 K1 O2 99.09(9) . 1_445
O3 K1 O2 54.53(8) 2_655 1_445
O3 K1 O2 99.09(9) 10_556 1_445
O1W K1 O2 180.0 1_655 1_445
O1W K1 O2 60.0 1_545 1_445
O2 K1 O2 120.0 1_545 1_445
O2 K1 O2 120.0 . 1_445
O3 K1 O1W 80.91(9) 11_656 .
O3 K1 O1W 125.47(8) 3_665 .
O3 K1 O1W 125.47(8) 12_666 .
O3 K1 O1W 65.02(8) . .
O3 K1 O1W 80.91(9) 2_655 .
O3 K1 O1W 65.02(8) 10_556 .
O1W K1 O1W 120.0 1_655 .
O1W K1 O1W 120.0 1_545 .
O2 K1 O1W 180.0 1_545 .
O2 K1 O1W 60.0 . .
O2 K1 O1W 60.0 1_445 .
O1 K2 O1 88.91(11) 3_655 8_656
O1 K2 O1 91.09(11) 3_655 2_655
O1 K2 O1 180.000(1) 8_656 2_655
O1 K2 O1 180.000(2) 3_655 9_656
O1 K2 O1 91.09(11) 8_656 9_656
O1 K2 O1 88.91(11) 2_655 9_656
O1 K2 O1 88.91(11) 3_655 7_656
O1 K2 O1 91.09(11) 8_656 7_656
O1 K2 O1 88.91(11) 2_655 7_656
O1 K2 O1 91.09(11) 9_656 7_656
O1 K2 O1 91.09(11) 3_655 1_655
O1 K2 O1 88.91(11) 8_656 1_655
O1 K2 O1 91.09(11) 2_655 1_655
O1 K2 O1 88.91(11) 9_656 1_655
O1 K2 O1 180.000(1) 7_656 1_655
O1 K2 I1 71.01(8) 3_655 1_545
O1 K2 I1 157.23(8) 8_656 1_545
O1 K2 I1 22.77(8) 2_655 1_545
O1 K2 I1 108.99(8) 9_656 1_545
O1 K2 I1 78.26(8) 7_656 1_545
O1 K2 I1 101.74(8) 1_655 1_545
O1 K2 I1 108.99(8) 3_655 7_766
O1 K2 I1 22.77(8) 8_656 7_766
O1 K2 I1 157.23(8) 2_655 7_766
O1 K2 I1 71.01(8) 9_656 7_766
O1 K2 I1 101.74(8) 7_656 7_766
O1 K2 I1 78.26(8) 1_655 7_766
I1 K2 I1 180.0 1_545 7_766
O1 K2 I1 157.23(8) 3_655 7_666
O1 K2 I1 101.74(8) 8_656 7_666
O1 K2 I1 78.26(8) 2_655 7_666
O1 K2 I1 22.77(8) 9_656 7_666
O1 K2 I1 71.01(8) 7_656 7_666
O1 K2 I1 108.99(8) 1_655 7_666
I1 K2 I1 93.811(12) 1_545 7_666
I1 K2 I1 86.189(12) 7_766 7_666
O1 K2 I1 22.77(8) 3_655 1_645
O1 K2 I1 78.26(8) 8_656 1_645
O1 K2 I1 101.74(8) 2_655 1_645
O1 K2 I1 157.23(8) 9_656 1_645
O1 K2 I1 108.99(8) 7_656 1_645
O1 K2 I1 71.01(8) 1_655 1_645
I1 K2 I1 86.189(12) 1_545 1_645
I1 K2 I1 93.811(12) 7_766 1_645
I1 K2 I1 180.000(12) 7_666 1_645
O1 K2 I1 78.26(8) 3_655 7_656
O1 K2 I1 71.01(8) 8_656 7_656
O1 K2 I1 108.99(8) 2_655 7_656
O1 K2 I1 101.74(8) 9_656 7_656
O1 K2 I1 22.77(7) 7_656 7_656
O1 K2 I1 157.23(7) 1_655 7_656
I1 K2 I1 93.811(12) 1_545 7_656
I1 K2 I1 86.189(12) 7_766 7_656
I1 K2 I1 86.189(12) 7_666 7_656
I1 K2 I1 93.811(12) 1_645 7_656
O1 K2 I1 101.74(8) 3_655 1_655
O1 K2 I1 108.99(8) 8_656 1_655
O1 K2 I1 71.01(8) 2_655 1_655
O1 K2 I1 78.26(8) 9_656 1_655
O1 K2 I1 157.23(7) 7_656 1_655
O1 K2 I1 22.77(7) 1_655 1_655
I1 K2 I1 86.189(12) 1_545 1_655
I1 K2 I1 93.811(12) 7_766 1_655
I1 K2 I1 93.811(12) 7_666 1_655
I1 K2 I1 86.189(12) 1_645 1_655
I1 K2 I1 180.0 7_656 1_655
O1 Zn1 O1 94.75(15) 3_665 2_655
O1 Zn1 O1 94.75(15) 3_665 .
O1 Zn1 O1 94.75(15) 2_655 .
O1 Zn1 O3 175.02(16) 3_665 2_655
O1 Zn1 O3 87.91(15) 2_655 2_655
O1 Zn1 O3 89.22(16) . 2_655
O1 Zn1 O3 87.91(15) 3_665 3_665
O1 Zn1 O3 89.22(16) 2_655 3_665
O1 Zn1 O3 175.02(16) . 3_665
O3 Zn1 O3 87.91(15) 2_655 3_665
O1 Zn1 O3 89.22(16) 3_665 .
O1 Zn1 O3 175.02(16) 2_655 .
O1 Zn1 O3 87.91(15) . .
O3 Zn1 O3 87.91(15) 2_655 .
O3 Zn1 O3 87.91(15) 3_665 .
O1 Zn1 K1 121.83(11) 3_665 .
O1 Zn1 K1 121.83(11) 2_655 .
O1 Zn1 K1 121.83(11) . .
O3 Zn1 K1 53.27(11) 2_655 .
O3 Zn1 K1 53.27(11) 3_665 .
O3 Zn1 K1 53.27(11) . .
O3 V1 O3 110.44(14) 2_765 3_675
O3 V1 O3 110.44(14) 2_765 .
O3 V1 O3 110.44(14) 3_675 .
O3 V1 O2 108.48(14) 2_765 .
O3 V1 O2 108.48(14) 3_675 .
O3 V1 O2 108.48(14) . .
O3 V1 K1 138.71(15) 2_765 1_565
O3 V1 K1 50.01(14) 3_675 1_565
O3 V1 K1 110.68(15) . 1_565
O2 V1 K1 60.94(2) . 1_565
O3 V1 K1 110.68(15) 2_765 .
O3 V1 K1 138.71(15) 3_675 .
O3 V1 K1 50.01(14) . .
O2 V1 K1 60.94(2) . .
K1 V1 K1 98.41(3) 1_565 .
O3 V1 K1 50.01(14) 2_765 1_665
O3 V1 K1 110.68(15) 3_675 1_665
O3 V1 K1 138.71(15) . 1_665
O2 V1 K1 60.94(2) . 1_665
K1 V1 K1 98.41(3) 1_565 1_665
K1 V1 K1 98.41(3) . 1_665
O1 I1 O1 98.60(16) 2_665 3_565
O1 I1 O1 98.60(16) 2_665 .
O1 I1 O1 98.60(16) 3_565 .
O1 I1 K2 38.21(12) 2_665 1_565
O1 I1 K2 111.71(12) 3_565 1_565
O1 I1 K2 61.62(13) . 1_565
O1 I1 K2 61.62(13) 2_665 1_465
O1 I1 K2 38.21(12) 3_565 1_465
O1 I1 K2 111.71(12) . 1_465
K2 I1 K2 86.189(12) 1_565 1_465
O1 I1 K2 111.71(12) 2_665 1_455
O1 I1 K2 61.62(13) 3_565 1_455
O1 I1 K2 38.21(12) . 1_455
K2 I1 K2 86.189(12) 1_565 1_455
K2 I1 K2 86.189(12) 1_465 1_455
I1 O1 Zn1 113.43(19) . .
I1 O1 K2 119.03(17) . 1_455
Zn1 O1 K2 116.09(15) . 1_455
V1 O2 V1 180.0 10_556 .
V1 O2 K1 90.0 10_556 1_565
V1 O2 K1 90.0 . 1_565
V1 O2 K1 90.0 10_556 .
V1 O2 K1 90.0 . .
K1 O2 K1 120.0 1_565 .
V1 O2 K1 90.0 10_556 1_665
V1 O2 K1 90.0 . 1_665
K1 O2 K1 120.0 1_565 1_665
K1 O2 K1 120.0 . 1_665
V1 O3 Zn1 147.4(3) . .
V1 O3 K1 103.59(17) . .
Zn1 O3 K1 89.86(13) . .
K1 O1W K1 120.0 1_565 1_455
K1 O1W K1 120.0 1_565 .
K1 O1W K1 120.0 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.902(4) 11_656
K1 O3 2.902(4) 3_665
K1 O3 2.902(4) 12_666
K1 O3 2.902(4) .
K1 O3 2.902(4) 2_655
K1 O3 2.902(4) 10_556
K1 O1W 3.2177(3) 1_655
K1 O1W 3.2177(3) 1_545
K1 O2 3.2177(3) 1_545
K1 O2 3.2177(3) .
K1 O2 3.2177(3) 1_445
K1 O1W 3.2177(3) .
K2 O1 2.885(4) 3_655
K2 O1 2.885(4) 8_656
K2 O1 2.885(4) 2_655
K2 O1 2.885(4) 9_656
K2 O1 2.885(4) 7_656
K2 O1 2.885(4) 1_655
K2 I1 4.0787(5) 1_545
K2 I1 4.0787(5) 7_766
K2 I1 4.0787(5) 7_666
K2 I1 4.0787(5) 1_645
K2 I1 4.0787(5) 7_656
K2 I1 4.0787(5) 1_655
Zn1 O1 2.049(4) 3_665
Zn1 O1 2.049(4) 2_655
Zn1 O1 2.049(4) .
Zn1 O3 2.172(4) 2_655
Zn1 O3 2.172(4) 3_665
Zn1 O3 2.172(4) .
V1 O3 1.683(4) 2_765
V1 O3 1.683(4) 3_675
V1 O3 1.683(4) .
V1 O2 1.7877(15) .
V1 K1 3.6809(8) 1_565
V1 K1 3.6809(8) 1_665
I1 O1 1.805(4) 2_665
I1 O1 1.805(4) 3_565
I1 O1 1.805(4) .
I1 K2 4.0787(5) 1_565
I1 K2 4.0787(5) 1_465
I1 K2 4.0787(5) 1_455
O1 K2 2.885(4) 1_455
O2 V1 1.7877(15) 10_556
O2 K1 3.2177(3) 1_565
O2 K1 3.2177(4) 1_665
O1W K1 3.2177(4) 1_565
O1W K1 3.2177(3) 1_455
