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_1568245
_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 F N)'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.74
_chemical_name_systematic        rac-FMBA-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             2022-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.933(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9427(7)
_cell_length_b                   7.1499(3)
_cell_length_c                   12.4112(6)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5310
_cell_measurement_theta_min      6.7670
_cell_volume                     1163.14(10)
_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 1.000
_diffrn_measured_fraction_theta_max 0.975
_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    103.00 128.00   0.50    1.86    --  101.30 -36.00-176.00   50
  2  \w     82.00 107.00   0.50    1.86    --  101.30  36.00 -20.00   50
  3  \w    109.00 134.00   0.50    1.86    --  101.30  36.00 -20.00   50
  4  \w     58.00  84.00   0.50    1.86    --  101.30 -36.00-176.00   52
  5  \w    -10.00  16.00   0.50    0.50    --    0.00  82.00-180.00   52
  6  \w    -26.00   0.00   0.50    0.50    --    0.00  82.00-150.00   52
  7  \w    -56.00 -31.00   0.50    0.50    --    0.00 -36.00-176.00   50
  8  \w    -38.00  -3.00   0.50    0.50    --    0.00 -82.00  30.00   70
  9  \w      3.00  33.00   0.50    0.50    --    0.00  82.00-150.00   60
 10  \w    -37.00  34.00   0.50    0.50    --    0.00 -82.00-150.00  142
 11  \w      7.00  32.00   0.50    0.50    --    0.00  36.00 -20.00   50
 12  \w    -23.00  18.00   0.50    0.50    --    0.00 -82.00 -90.00   82
 13  \w     12.00 127.00   0.50    1.86    --  101.30 -38.00  60.00  230
 14  \w     81.00 177.00   0.50    1.86    --  101.30  38.00 -60.00  192
 15  \w     12.00  93.00   0.50    1.86    --  101.30 -57.00  60.00  162
 16  \w    116.00 166.00   0.50    1.86    --  101.30  82.00-180.00  100
 17  \w    110.00 135.00   0.50    1.86    --  101.30 -77.00 -60.00   50
 18  \w    114.00 190.00   0.50    1.86    --  101.30  82.00 -30.00  152
 19  \w     98.00 132.00   0.50    1.86    --  101.30  19.00 -90.00   68
;
_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      0.1121640000
_diffrn_orient_matrix_UB_12      0.0137398000
_diffrn_orient_matrix_UB_13      0.0795321000
_diffrn_orient_matrix_UB_21      0.0278666000
_diffrn_orient_matrix_UB_22      0.0971843000
_diffrn_orient_matrix_UB_23      -0.0962123000
_diffrn_orient_matrix_UB_31      -0.0217352000
_diffrn_orient_matrix_UB_32      0.1917219000
_diffrn_orient_matrix_UB_33      0.0430522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6707
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.639
_diffrn_reflns_theta_min         6.755
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    15.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51302
_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 white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.747
_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         2.182
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0740P)^2^+3.5137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2086
_reflns_number_total             2338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01429g2.cif
_cod_data_source_block           19
_cod_depositor_comments
'Adding full bibliography for 1568244--1568249.cif.'
_cod_database_code               1568245
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.092
_shelx_estimated_absorpt_t_min   0.049
_reflns_odcompleteness_completeness 99.96
_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:
 C00C(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00G), C00B(H00H), C00D(H00J)
2.c Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C), C007(H00D,H00E,H00F)
;
_shelx_res_checksum              25486
_shelx_hkl_checksum              49703
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.533