Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K0.38Ba0.81)Ga2Se4
Li, Ya-Nan; Chi, Yang; Sun, Zong-Dong; Xue, Huaiguo; Suen, Nian-Tzu; Guo, Sheng-Ping; Chemical Communications  (2019) –; doi:10.1039/C9CC07112A

data_7124344
_publ_section_title
;
 Partial substitution induced centrosymmetric to noncentrosymmetric
 structure transformation and promising second-order nonlinear optical
 properties of (K0.38Ba0.81)Ga2Se4
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07112A
_journal_year                    2019
_chemical_formula_moiety         '0.5(Ba1.61 Ga4 K0.77 Se8)'
_chemical_formula_sum            'Ba0.81 Ga2 K0.38 Se4'
_chemical_formula_weight         581.38
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_audit_creation_date             2019-05-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-18 deposited with the CCDC.    2019-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0211(4)
_cell_length_b                   8.0211(4)
_cell_length_c                   6.2888(8)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.17
_cell_measurement_theta_min      3.59
_cell_volume                     404.61(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            860
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         3.592
_exptl_absorpt_coefficient_mu    28.598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   0.867
_exptl_transmission_factor_min   0.508
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.436
_refine_ls_abs_structure_details
;
 Flack x determined using 80 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         203
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                198
_reflns_number_total             203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07112a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        404.61(7)
_cod_database_code               7124344
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0(5)
 0.0(5)
2. Shared sites
{Ba1, K1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ba1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(Ba1) = Uanis(K1)
4. Others
 2*[Sof(Ba1)]+1*[Sof(K1)]=2 with esd of 0.01
;
_shelx_res_checksum              82123
_olex2_submission_special_instructions 'No special instructions were received'