Halogen-Ion-Driven Polymorphs for High-Performance Nonlinear Optical Crystalline Materials
Kang, Yuwei; Yang, Can; Wang, Yunjie; Wu, Qi; Chemical Science  (2026) –; doi:10.1039/D5SC10064J

data_1576615
_publ_section_title
;
 Halogen-ion-driven polymorphs for high-performance nonlinear optical
 crystalline materials.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              8084
_journal_page_last               8089
_journal_paper_doi               10.1039/d5sc10064j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'Br3 Sn, C8 H20 N'
_chemical_formula_sum            'C8 H20 Br3 N Sn'
_chemical_formula_weight         488.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_audit_update_record
;
2025-12-23 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0466(3)
_cell_length_b                   17.0996(5)
_cell_length_c                   8.7161(2)
_cell_measurement_reflns_used    5697
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      5.07
_cell_volume                     1497.36(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5055
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         5.173
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.681
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1338
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1530 before and 0.1055 after correction.
The Ratio of minimum to maximum transmission is 0.4180.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.679
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1055P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.747
_reflns_number_gt                1266
_reflns_number_total             1274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10064j2.cif
_cod_data_source_block           cu_154166_br_0m
_cod_depositor_comments
'Adding full bibliography for 1576615--1576616.cif.'
_cod_database_code               1576615
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.235
_shelx_estimated_absorpt_t_min   0.210
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.87(2)
 0.13(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C1 = N1-C3 = N1-C5 = N1-C7
 1.46 with sigma of 0.01
 C1-C3 = C3-C7
 2.5 with sigma of 0.01
 C1-C3 = C3-C5
 2.5 with sigma of 0.01
 C5-C6 = C8-C7 = C3-C4 = C1-C2
 1.48 with sigma of 0.01
 C7-C5 = C5-C1
 2.5 with sigma of 0.01
 C5-C7 = C7-C1
 2.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'