Role of Metal-Chloride Anions in Photoluminescence Regulations for Hybrid Metal Halides.
Su, Binbin; Song, Gaomin; Molokeev, Maxim S.; Golovnev, Nicolay N.; Lesnikov, Maxim K.; Lin, Zheshuai; Xia, Zhiguo; The journal of physical chemistry letters 12 (2021) 1918–1925; doi:10.1021/acs.jpclett.1c00182

data_8000479
_publ_section_title
;
 Role of Metal-Chloride Anions in Photoluminescence Regulations for Hybrid
 Metal Halides.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1918
_journal_page_last               1925
_journal_paper_doi               10.1021/acs.jpclett.1c00182
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C19 H26 Cl6 F N3 O4 Pb2'
_chemical_formula_weight         1006.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.950(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0389(10)
_cell_length_b                   20.632(2)
_cell_length_c                   17.359(2)
_cell_measurement_reflns_used    24114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.781
_cell_measurement_theta_min      1.553
_cell_volume                     2816.7(6)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24114
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.781
_diffrn_reflns_theta_max         24.781
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    12.545
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.490
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0561P)^2^+7.1228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3585
_reflns_number_total             4801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c00182_si_003.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 8000478--8000480.cif.'
_cod_original_cell_volume        2816.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000479
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16763
_shelx_hkl_checksum              96162