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_1568249
_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_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        rac-ClMBA-SnCl
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-17
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1247(2)
_cell_length_b                   7.10940(10)
_cell_length_c                   12.3083(2)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.6860
_cell_measurement_theta_min      4.4610
_cell_volume                     1225.34(3)
_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 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_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    -26.00  -1.00   0.50    0.50    --    0.00 -82.00  43.00   50
  2  \w    113.00 138.00   0.50    0.50    --  101.90 -82.00  43.00   50
  3  \w     65.00  94.00   0.50    0.50    --  101.90 -82.00  43.00   58
  4  \w     98.00 149.00   0.50    0.50    --  101.90  82.00 165.00  102
  5  \w    -30.00  -1.00   0.50    0.50    --    0.00  82.00 -30.00   58
  6  \w    -23.00   2.00   0.50    0.50    --    0.00  82.00 165.00   50
  7  \w     -8.00  25.00   0.50    0.50    --    0.00  82.00  60.00   66
  8  \w      5.00  33.00   0.50    0.50    --    0.00  82.00 -30.00   56
  9  \w    -20.00  37.00   0.50    0.50    --    0.00  82.00  30.00  114
 10  \w    -12.00  39.00   0.50    0.50    --    0.00  82.00 120.00  102
 11  \w     83.00 130.00   0.50    0.50    --  101.90  77.00 -90.00   94
 12  \w     32.00 127.00   0.50    0.50    --  101.90 -57.00  30.00  190
 13  \w    166.00 191.00   0.50    0.50    --  101.90  82.00  90.00   50
 14  \w     82.00 162.00   0.50    0.50    --  101.90  82.00-150.00  160
 15  \w     81.00 130.00   0.50    0.50    --  101.90  82.00-120.00   98
 16  \w    138.00 187.00   0.50    0.50    --  101.90  77.00 -90.00   98
 17  \w     76.00 103.00   0.50    0.50    --  101.90  38.00 -90.00   54
 18  \w    138.00 190.00   0.50    0.50    --  101.90  38.00 -90.00  104
 19  \w     84.00 191.00   0.50    0.50    --  101.90  82.00 150.00  214
 20  \w    114.00 140.00   0.50    0.50    --  101.90  82.00  90.00   52
;
_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      -0.1069160000
_diffrn_orient_matrix_UB_12      -0.0467894000
_diffrn_orient_matrix_UB_13      -0.0045129000
_diffrn_orient_matrix_UB_21      -0.0256420000
_diffrn_orient_matrix_UB_22      0.1825253000
_diffrn_orient_matrix_UB_23      -0.0647885000
_diffrn_orient_matrix_UB_31      0.0029589000
_diffrn_orient_matrix_UB_32      -0.1069775000
_diffrn_orient_matrix_UB_33      -0.1083204000
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.782
_diffrn_reflns_theta_min         6.321
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    16.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02797
_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    1.747
_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         3.201
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0893P)^2^+12.4651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2390
_reflns_number_total             2470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01429g2.cif
_cod_data_source_block           rac-cl
_cod_depositor_comments
'Adding full bibliography for 1568244--1568249.cif.'
_cod_database_code               1568249
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.084
_shelx_estimated_absorpt_t_min   0.045
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C8(H8), C4(H4)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), C1(H1d,H1e,H1f)
;
_shelx_res_checksum              95228
_shelx_hkl_checksum              56426
_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 14.684
_oxdiff_exptl_absorpt_empirical_full_min 0.380