Symmetry breaking through molecular engineering to achieve "on-off-on" nonlinear optical switch in a [SnCl<sub>6</sub>]<sup>2-</sup> framework.
Cai, Zhuoer; Yinan, Zhang; Chen, Jian; He, Xiaofan; Zhang, Ziyue; Hua, Xiu-Ni; Sun, Baiwang; Chemical communications (Cambridge, England) 60 (2024) 9412–9415; doi:10.1039/d4cc03006k

data_7133476
_publ_section_title
;
 Symmetry breaking through molecular engineering to achieve "on-off-on"
 nonlinear optical switch in a [SnCl<sub>6</sub>]<sup>2-</sup> framework.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9412
_journal_page_last               9415
_journal_paper_doi               10.1039/d4cc03006k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cl6 Sn, 2(C4 H12 N O)'
_chemical_formula_sum            'C8 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         511.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3092(14)
_cell_length_b                   10.9809(14)
_cell_length_c                   13.6510(14)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    363.00
_cell_measurement_theta_max      23.459
_cell_measurement_theta_min      3.711
_cell_volume                     2145.0(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      363.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7797
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         3.711
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.2513.
The \l/2 correction factor is Not present.
;
_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    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0738P)^2^+1.6585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                781
_reflns_number_total             1136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03006k2.cif
_cod_data_source_block           tmhasncl363
_cod_depositor_comments
'Adding full bibliography for 7133473--7133477.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7133476
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C3 = N1-C1 = N1-C2
 1.486 with sigma of 0.001
 C2-C1 = C3-C1 = C3-C2
 2.448 with sigma of 0.01
 O1-C3
 2.41 with sigma of 0.01
 O1-C1
 2.41 with sigma of 0.01
 O1-C2
 2.41 with sigma of 0.01
 O1-N1
 1.442 with sigma of 0.01
 O1-C4
 1.447 with sigma of 0.01
 C4-N1
 2.425 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim O1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C1, N1, O1, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) O1(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5)
6.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              50774
_shelx_hkl_checksum              33188
_olex2_submission_special_instructions 'No special instructions were received'