One-dimensional lead iodide hybrid stabilized by inorganic hexarhenium cluster cations as a new broad-band emitter
Ly, Giang Thi; Choi, Jun; Kim, Youngmee; Kim, Yuna; Kim, Sujin; Yang, So-Hyeon; Kim, Sung-Jin; RSC Advances 11 (2021) 24580–24587; doi:10.1039/D1RA04170C

data_7243236
_publ_section_title
;
 One-dimensional lead iodide hybrid stabilized by inorganic hexarhenium
 cluster cations as a new broad-band emitter
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24580
_journal_page_last               24587
_journal_paper_doi               10.1039/D1RA04170C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C42 H80 I8 N20 O8 Pb3 Re6 S8'
_chemical_formula_weight         4003.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.416(3)
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_cell_angle_gamma                97.737(2)
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_cell_length_c                   19.1582(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.49
_cell_volume                     2243.18(19)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -25
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_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS V2012/1 Bruker Inc.)'
_exptl_crystal_colour            orange
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_exptl_crystal_size_mid          0.060
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0700P)^2^+35.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04170c2.cif
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_shelx_estimated_absorpt_t_max   0.556
_shelxl_version_number           2013-4
_shelx_res_checksum              65777