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_1568248
_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 S
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.74
_chemical_name_systematic        'S-F MBA-Sn-Cl'
_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             2021-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.521(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2157(11)
_cell_length_b                   7.1438(5)
_cell_length_c                   13.9697(15)
_cell_measurement_reflns_used    11185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2130
_cell_measurement_theta_min      3.7700
_cell_volume                     1141.7(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.874
_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     48.00  73.00   0.50    1.55    --    0.90  57.00-150.00   50
  2  \w     49.00  90.00   0.50    1.55    --    0.90  19.00   0.00   82
  3  \w    -35.00  25.00   0.50    1.55    --    0.90  19.00   0.00  120
  4  \w    -34.00  47.00   0.50    1.55    --   -1.10  77.00   0.00  162
  5  \w    -20.00  35.00   0.50    1.55    --   -1.10 -82.00-180.00  110
  6  \w    -31.00  14.00   0.50    1.55    --   -1.10 -80.00  63.00   90
  7  \w    -48.00  30.00   0.50    1.55    --   -1.10 -77.00-120.00  156
  8  \w      2.00  39.00   0.50    1.55    --   -1.10  80.00-173.00   74
;
_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      0.0176109000
_diffrn_orient_matrix_UB_12      0.0489045000
_diffrn_orient_matrix_UB_13      0.0471809000
_diffrn_orient_matrix_UB_21      0.0423944000
_diffrn_orient_matrix_UB_22      -0.0700943000
_diffrn_orient_matrix_UB_23      0.0224316000
_diffrn_orient_matrix_UB_31      0.0416586000
_diffrn_orient_matrix_UB_32      0.0505630000
_diffrn_orient_matrix_UB_33      -0.0145014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17763
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.162
_diffrn_reflns_theta_min         3.433
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78729
_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            'metallic dark colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 2310 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.019(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                5415
_reflns_number_total             5641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01429g2.cif
_cod_data_source_block           20210729-2
_cod_depositor_comments
'Adding full bibliography for 1568244--1568249.cif.'
_cod_original_cell_volume        1141.73(19)
_cod_database_code               1568248
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.608
_shelx_estimated_absorpt_t_min   0.459
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C15(H15), C3(H3), C4(H4), C1(H1), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              22012
_shelx_hkl_checksum              37996
_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.670