Synthesis, structure, and photoluminesence of the chloridoaluminates [BMIm][Sn(AlCl<sub>4</sub>)<sub>3</sub>], [BMPyr][Sn(AlCl<sub>4</sub>)<sub>3</sub>], and [BMIm][Pb(AlCl<sub>4</sub>)<sub>3</sub>].
Wolf, Silke; Liebertseder, Mareike; Feldmann, Claus; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8549–8557; doi:10.1039/d0dt03766d

data_7707525
_publ_section_title
;
 Synthesis, structure, and photoluminesence of the chloridoaluminates
 [BMIm][Sn(AlCl<sub>4</sub>)<sub>3</sub>],
 [BMPyr][Sn(AlCl<sub>4</sub>)<sub>3</sub>], and
 [BMIm][Pb(AlCl<sub>4</sub>)<sub>3</sub>].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8549
_journal_page_last               8557
_journal_paper_doi               10.1039/d0dt03766d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Sn, 3(Al Cl4), C8 H15 N2'
_chemical_formula_sum            'C8 H15 Al3 Cl12 N2 Sn'
_chemical_formula_weight         764.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.182(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.063(3)
_cell_length_b                   15.569(2)
_cell_length_c                   11.9859(17)
_cell_measurement_reflns_used    3538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      58.8
_cell_measurement_theta_min      3.79
_cell_volume                     2766.6(8)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  1.232
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00179(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2703
_reflns_number_total             3758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03766d2.cif
_cod_data_source_block           '[BMIm][Sn(AlCl4)3]'
_cod_depositor_comments
'Adding full bibliography for 7707523--7707525.cif.'
_cod_original_cell_volume        2766.5(7)
_cod_database_code               7707525
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08
within 1.7A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08 within 1.7A
3. Others
 Fixed Sof: N1(0.5) N2(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2(0.5)
 C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              99364
_shelx_hkl_checksum              12093
_olex2_submission_special_instructions 'No special instructions were received'