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_1568247
_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 R
_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        R-FMBA-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             2022-02-02
_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                 110.504(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2505(2)
_cell_length_b                   7.16270(10)
_cell_length_c                   14.0193(2)
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      3.8150
_cell_volume                     1152.21(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 (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 0.981
_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     -6.00  31.00   0.50    0.50    --    0.00  60.00  46.00   74
  2  \w    121.00 148.00   0.50    0.57    --  101.30  60.00  46.00   54
  3  \w     93.00 118.00   0.50    0.57    --  101.30  60.00  46.00   50
  4  \w     16.00 128.00   0.50    0.57    --  101.30 -60.00 -92.00  224
  5  \w     -7.00  47.00   0.50    0.50    --    0.00  77.00 -30.00  108
  6  \w    -34.00  38.00   0.50    0.50    --    0.00  82.00  90.00  144
  7  \w    -72.00  27.00   0.50    0.50    --    0.00 -60.00 -92.00  198
  8  \w    -35.00  37.00   0.50    0.50    --    0.00  82.00-120.00  144
  9  \w     -6.00  45.00   0.50    0.50    --    0.00  57.00 150.00  102
 10  \w     75.00 156.00   0.50    0.57    --  101.30  57.00-180.00  162
 11  \w     12.00 137.00   0.50    0.57    --  101.30 -82.00 -90.00  250
 12  \w     66.00 143.00   0.50    0.57    --  101.30  19.00-180.00  154
 13  \w     32.00 137.00   0.50    0.57    --  101.30 -19.00  60.00  210
 14  \w     77.00 175.00   0.50    0.57    --  101.30  38.00  90.00  196
 15  \w    121.00 146.00   0.50    0.57    --  101.30  82.00-120.00   50
 16  \w     74.00 118.00   0.50    0.57    --  101.30  57.00 150.00   88
 17  \w    137.00 162.00   0.50    0.57    --  101.30  57.00 150.00   50
 18  \w     81.00 111.00   0.50    0.57    --  101.30  38.00 120.00   60
 19  \w     82.00 186.00   0.50    0.57    --  101.30  82.00-180.00  208
 20  \w    153.00 188.00   0.50    0.57    --  101.30  38.00 120.00   70
 21  \w    162.00 187.00   0.50    0.57    --  101.30  57.00-180.00   50
 22  \w    166.00 191.00   0.50    0.57    --  101.30  19.00-180.00   50
 23  \w     13.00 127.00   0.50    0.57    --  101.30 -38.00  90.00  228
;
_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      -0.0088255000
_diffrn_orient_matrix_UB_12      -0.1400999000
_diffrn_orient_matrix_UB_13      0.0804517000
_diffrn_orient_matrix_UB_21      0.1223199000
_diffrn_orient_matrix_UB_22      0.0583932000
_diffrn_orient_matrix_UB_23      0.0717355000
_diffrn_orient_matrix_UB_31      -0.0549006000
_diffrn_orient_matrix_UB_32      0.1522368000
_diffrn_orient_matrix_UB_33      0.0462672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_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            11681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.754
_diffrn_reflns_theta_min         3.852
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    15.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30539
_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 light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_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         1.435
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 1951 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0869P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                4482
_reflns_number_total             4590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01429g2.cif
_cod_data_source_block           r-fmba-sn-cl
_cod_depositor_comments
'Adding full bibliography for 1568244--1568249.cif.'
_cod_database_code               1568247
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.090
_shelx_estimated_absorpt_t_min   0.048
_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 C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C12(H12), C1(H1), C11(H11), C6(H6), C15(H15)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              61572
_shelx_hkl_checksum              86559
_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 4.250
_oxdiff_exptl_absorpt_empirical_full_min 0.606