Zn3Sb4O6F6: Hydrothermal synthesis, crystal structure and nonlinear optical properties
Sk Imran Alia; Weiguo Zhangb; P. Shiv Halasyamanib; Mats Johnsson; Journal of Solid State Chemistry 256 (2017) 158–161; doi:10.1016/j.jssc.2017.08.033

data_1560299
_publ_section_title
;
 Zn3Sb4O6F6: Hydrothermal synthesis, crystal structure and nonlinear
 optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              158
_journal_page_last               161
_journal_paper_doi               10.1016/j.jssc.2017.08.033
_journal_volume                  256
_journal_year                    2017
_chemical_formula_sum            'F6 O6 Sb4 Zn3'
_chemical_formula_weight         893.1
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1291(4)
_cell_length_b                   8.1291(4)
_cell_length_c                   8.1291(4)
_cell_measurement_reflns_used    838
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.896
_cell_measurement_theta_min      3.5445
_cell_volume                     537.19(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.014
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1479
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    16.592
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs-2014
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.5216
_exptl_crystal_description       Transparent
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_reflns         170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0253
_refine_ls_wR_factor_ref         0.0255
_reflns_number_gt                165
_reflns_number_total             170
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2017-256-158.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560299