Machine Learning Analysis and Discovery of Zero-Dimensional ns2 Metal Halides toward Enhanced Photoluminescence Quantum Yield
Molokeev, Maxim S.; Su, Binbin; Aleksandrovsky, Aleksandr S.; Golovnev, Nicolay N.; Plyaskin, Mikhail E.; Xia, Zhiguo; Chemistry of Materials 34 (2022) 537–546; doi:10.1021/acs.chemmater.1c02725

data_4004059
_publ_section_title
;
 Machine Learning Analysis and Discovery of Zero-Dimensional ns2 Metal
 Halides toward Enhanced Photoluminescence Quantum Yield
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              537
_journal_page_last               546
_journal_paper_doi               10.1021/acs.chemmater.1c02725
_journal_volume                  34
_journal_year                    2022
_chemical_formula_moiety
;
2(C10 H16 N), Cl5 Sb
;
_chemical_formula_sum            'C20 H32 Cl5 N2 Sb'
_chemical_formula_weight         599.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.223(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4709(5)
_cell_length_b                   9.53635(16)
_cell_length_c                   18.6873(5)
_cell_measurement_reflns_used    35647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.136
_cell_volume                     3001.86(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35647
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.136
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 4811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0245P)^2^+0.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0496
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                10934
_reflns_number_total             11385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c02725_si_003.cif
_cod_data_source_block           b
_cod_depositor_comments
;

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H64 Cl10 N4 Sb2'
_cod_original_formula_weight         1198.95
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3001.85(14)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4004059
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              91173
_shelx_hkl_checksum              91390
_shelx_fab_checksum              11482