Effect of the Framework Flexibility on the Centricities in Centrosymmetric In2Zn(SeO3)4 and Noncentrosymmetric Ga2Zn(TeO3)4
Dong Woo Lee; Dan-bee Bak; Saet Byeol Kim; Jiwon Kim; Kang Min Ok; Inorganic Chemistry 51 (2012) 7844–7850; doi:10.1021/ic300909s

data_4329739
_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/[\s^2^(Fo^2^)+(0.0238P)^2^+4.9220P] where P=(Fo^2^+2Fc^2^)/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     >2s\(I)
_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 
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_cod_database_code               4329739