ASb5S8 (A = K, Rb, and Cs): Thermal Switching of Infrared Nonlinear Optical Properties across the Crystal/Glass Transformation
Chen, Wen-Fa; Liu, Bin-Wen; Pei, Shao-Min; Yan, Qiu-Nan; Jiang, Xiao-Ming; Guo, Guo-Cong; Chemistry of Materials 33 (2021) 3729–3735; doi:10.1021/acs.chemmater.1c00794

data_4003920
_publ_section_title
;
 ASb5S8 (A = K, Rb, and Cs): Thermal Switching of Infrared Nonlinear
 Optical Properties across the Crystal/Glass Transformation
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3729
_journal_page_last               3735
_journal_paper_doi               10.1021/acs.chemmater.1c00794
_journal_volume                  33
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'K1 S8 Sb5'
_chemical_formula_sum            'K2 S16 Sb10'
_chemical_formula_weight         1808.66
_chemical_melting_point          ?
_chemical_name_common            KSb5S8
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.955(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1305(2)
_cell_length_b                   19.4800(5)
_cell_length_c                   9.0508(2)
_cell_measurement_reflns_used    10234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0530
_cell_measurement_theta_min      2.0920
_cell_volume                     1432.65(6)
_computing_cell_refinement       'CrysAlisPro v40.67a'
_computing_data_collection       'CrysAlisPro v40.67a'
_computing_data_reduction        'CrysAlisPro v40.67a'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    10.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.193
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack (1983), 1772 Friedel pairs'
_refine_ls_abs_structure_Flack   0.092(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0285P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4440
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00794_si_002.cif
_cod_data_source_block           KSb5S8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4003920--4003922.cif.
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4003920
_shelxl_version_number           2013-2
_shelx_res_checksum              2790
_shelx_hkl_checksum              40365