Unprecedented Mid-Infrared Nonlinear Optical Materials Achieved by Crystal Structure Engineering, a Case Study of (KX)P2S6(X=Sb, Bi, Ba)
Nguyen, Vivian; Ji, Bingheng; Wu, Kui; Zhang, Bingbing; Wang, Jian; Chemical Science  (2022) –; doi:10.1039/D1SC06849K

data_1566269
_publ_section_title
;
 Unprecedented Mid-Infrared Nonlinear Optical Materials Achieved by
 Crystal Structure Engineering, a Case Study of (KX)P2S6(X=Sb, Bi, Ba)
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06849K
_journal_year                    2022
_chemical_formula_sum            'Ba K2 P2 S6'
_chemical_formula_weight         469.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3592(13)
_cell_length_b                   14.4324(14)
_cell_length_c                   6.7939(7)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      23.214
_cell_measurement_theta_min      2.823
_cell_volume                     1211.8(2)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.796
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13922
_diffrn_reflns_point_group_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.214
_diffrn_reflns_theta_min         2.823
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Translucent
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+11.9508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1381
_reflns_number_total             1731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06849k2.cif
_cod_data_source_block           x1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1566269
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.213
_shelxl_version_number           2014/6
_shelx_res_checksum              38192
_shelx_hkl_checksum              62484