#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:56:26 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179400 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/97/4329739.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_4329739
loop_
_publ_author_name
'Dong Woo Lee'
'Dan-bee Bak'
'Saet Byeol Kim'
'Jiwon Kim'
'Kang Min Ok'
_publ_contact_author_address
;
Department of Chemistry
Chung-Ang University
Seoul
156-756
Korea
;
_publ_contact_author_email       kmok@cau.ac.kr
_publ_contact_author_fax         82(2)8254736
_publ_contact_author_name        'Ok, Kang Min'
_publ_contact_author_phone       82(2)8205197
_publ_section_title
;
 Effect of the Framework Flexibility on the Centricities in
 Centrosymmetric In2Zn(SeO3)4 and Noncentrosymmetric Ga2Zn(TeO3)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7844
_journal_page_last               7850
_journal_paper_doi               10.1021/ic300909s
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ga2 O12 Te4 Zn'
_chemical_formula_weight         907.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5794(8)
_cell_length_b                   10.5794(8)
_cell_length_c                   10.5794(8)
_cell_measurement_temperature    200(2)
_cell_volume                     1184.09(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8618
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    16.245
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            'Light Brown'
_exptl_crystal_density_diffrn    5.089
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.17
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+4.9220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                233
_reflns_number_total             252
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            ic300909s_si_002_2.cif
_cod_data_source_block           ZnGa2(TeO3)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200.02)' was changed to
'200(2)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4329739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
Te1 Te 0.10909(4) 0.39091(4) 0.60909(4) 0.0177(2) Uani 1 3 d S
Ga1 Ga 0 0.25 0.875 0.0109(17) Uani 0.67 4 d SP
Zn1 Zn 0 0.25 0.875 0.039(7) Uani 0.33 4 d SP
O1 O 0.0854(5) 0.3753(5) 0.7849(4) 0.0231(10) Uani 1 1 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
Te1 0.0177(2) 0.0177(2) 0.0177(2) 0.00037(16) -0.00037(16) 0.00037(16)
Ga1 0.012(3) 0.012(3) 0.008(3) 0 0 0
Zn1 0.033(10) 0.033(10) 0.049(12) 0 0 0
O1 0.027(2) 0.026(2) 0.016(2) 0.000(2) -0.0016(18) 0.000(2)
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 0.006 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
O1 Te1 O1 93.2(2) 6_456 12_565
O1 Te1 O1 93.2(2) 6_456 .
O1 Te1 O1 93.2(2) 12_565 .
O1 Ga1 O1 118.5(3) 26_454 .
O1 Ga1 O1 105.13(13) 26_454 15_456
O1 Ga1 O1 105.13(13) . 15_456
O1 Ga1 O1 105.13(13) 26_454 40_446
O1 Ga1 O1 105.13(13) . 40_446
O1 Ga1 O1 118.5(3) 15_456 40_446
O1 Zn1 O1 118.5(3) 26_454 .
O1 Zn1 O1 105.13(13) 26_454 15_456
O1 Zn1 O1 105.13(13) . 15_456
O1 Zn1 O1 105.13(13) 26_454 40_446
O1 Zn1 O1 105.13(13) . 40_446
O1 Zn1 O1 118.5(3) 15_456 40_446
Zn1 O1 Ga1 0 . .
Zn1 O1 Te1 129.1(3) . .
Ga1 O1 Te1 129.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O1 1.884(5) 6_456
Te1 O1 1.884(5) 12_565
Te1 O1 1.884(5) .
Ga1 O1 1.866(5) 26_454
Ga1 O1 1.866(5) .
Ga1 O1 1.866(5) 15_456
Ga1 O1 1.866(5) 40_446
Zn1 O1 1.866(5) 26_454
Zn1 O1 1.866(5) .
Zn1 O1 1.866(5) 15_456
Zn1 O1 1.866(5) 40_446
