Linear optical afterglow and nonlinear optical harmonic generation from chiral tin(IV) halides: the role of lattice distortions.
Han, Xiao; Cheng, Puxin; Shi, Rongchao; Zheng, Yongshen; Qi, Siming; Xu, Jialiang; Bu, Xian-He; Materials horizons 10 (2023) 1005–1011; doi:10.1039/d2mh01429g

data_1568246
_publ_section_title
;
 Linear optical afterglow and nonlinear optical harmonic generation from
 chiral tin(IV) halides: the role of lattice distortions.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1005
_journal_page_last               1011
_journal_paper_doi               10.1039/d2mh01429g
_journal_volume                  10
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 Cl N)'
_chemical_formula_sum            'C16 H22 Cl8 N2 Sn'
_chemical_formula_weight         644.64
_chemical_name_systematic        R-ClMBA-SnCl
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-09
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.24200(10)
_cell_length_b                   7.11420(10)
_cell_length_c                   14.09090(10)
_cell_measurement_reflns_used    10175
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0020
_cell_measurement_theta_min      4.4360
_cell_volume                     1214.67(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -22.00   4.00   0.50    0.50    --    0.00  23.00  88.00   52
  2  \w     27.00  67.00   0.50    0.50    --    0.00  23.00  88.00   80
  3  \w    114.00 153.00   0.50    1.55    --  101.90  23.00  88.00   78
  4  \w    166.00 191.00   0.50    1.55    --  101.90  23.00  88.00   50
  5  \w    -46.00 -20.00   0.50    0.50    --    0.00 -23.00 -76.00   52
  6  \w    -33.00  47.00   0.50    0.50    --    0.00  77.00  60.00  160
  7  \w    -89.00 -63.00   0.50    0.50    --    0.00 -38.00 150.00   52
  8  \w    -31.00  34.00   0.50    0.50    --    0.00  82.00 -30.00  130
  9  \w    -32.00  44.00   0.50    0.50    --    0.00  77.00-180.00  152
 10  \w    -30.00  22.00   0.50    0.50    --    0.00 -38.00 150.00  104
 11  \w     -8.00  17.00   0.50    0.50    --    0.00  82.00 -90.00   50
 12  \w     74.00 100.00   0.50    1.55    --  101.90  57.00-120.00   52
 13  \w     12.00 127.00   0.50    1.55    --  101.90 -38.00 120.00  230
 14  \w     12.00 129.00   0.50    1.55    --  101.90 -57.00 120.00  234
 15  \w     76.00 102.00   0.50    1.55    --  101.90  57.00-150.00   52
 16  \w     75.00 100.00   0.50    1.55    --  101.90  77.00 150.00   50
 17  \w     81.00 107.00   0.50    1.55    --  101.90  82.00-180.00   52
 18  \w     17.00  43.00   0.50    1.55    --  101.90 -77.00-180.00   52
 19  \w    150.00 188.00   0.50    1.55    --  101.90  53.00 145.74   76
 20  \w     75.00 101.00   0.50    1.55    --  101.90  53.00 145.74   52
 21  \w     84.00 110.00   0.50    1.55    --  101.90  38.00-120.00   52
 22  \w     74.00 102.00   0.50    1.55    --  101.90  57.00 150.00   56
 23  \w     76.00 128.00   0.50    1.55    --  101.90  37.00-101.42  104
 24  \w     74.00 100.00   0.50    1.55    --  101.90  57.00-180.00   52
 25  \w     74.00  99.00   0.50    1.55    --  101.90  57.00 120.00   50
 26  \w    141.00 167.00   0.50    1.55    --  101.90  57.00 120.00   52
 27  \w     74.00 105.00   0.50    1.55    --  101.90  60.00-109.21   62
 28  \w     74.00 100.00   0.50    1.55    --  101.90  57.00-155.82   52
 29  \w     75.00 101.00   0.50    1.55    --  101.90  77.00 120.00   52
 30  \w     82.00 107.00   0.50    1.55    --  101.90  77.00-180.00   50
 31  \w     76.00 132.00   0.50    1.55    --  101.90 -77.00-180.00  112
 32  \w     77.00 190.00   0.50    1.55    --  101.90  39.00-171.79  226
 33  \w    115.00 181.00   0.50    1.55    --  101.90  82.00-120.00  132
 34  \w     86.00 112.00   0.50    1.55    --  101.90  38.00 120.00   52
 35  \w     66.00 188.00   0.50    1.55    --  101.90  19.00-180.00  244
 36  \w     71.00 132.00   0.50    1.55    --  101.90  26.00-112.18  122
 37  \w     45.00 121.00   0.50    1.55    --  101.90 -23.00 -76.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0946887000
_diffrn_orient_matrix_UB_12      -0.0651665000
_diffrn_orient_matrix_UB_13      0.0534835000
_diffrn_orient_matrix_UB_21      0.0804116000
_diffrn_orient_matrix_UB_22      -0.0067852000
_diffrn_orient_matrix_UB_23      0.0945998000
_diffrn_orient_matrix_UB_31      -0.0270987000
_diffrn_orient_matrix_UB_32      0.2063565000
_diffrn_orient_matrix_UB_33      0.0198726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15530
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.168
_diffrn_reflns_theta_min         3.648
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    16.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0539P)^2^+0.2798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                4538
_reflns_number_total             4776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01429g2.cif
_cod_data_source_block           r-5
_cod_depositor_comments
'Adding full bibliography for 1568244--1568249.cif.'
_cod_database_code               1568246
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.083
_shelx_estimated_absorpt_t_min   0.044
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C6(H6), C11(H11), C3(H3), C2(H2), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              3680
_shelx_hkl_checksum              87524
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.552
_oxdiff_exptl_absorpt_empirical_full_min 0.472