Luminescent zero-dimensional organic metal halide hybrids with near-unity quantum efficiency.
Zhou, Chenkun; Lin, Haoran; Tian, Yu; Yuan, Zhao; Clark, Ronald; Chen, Banghao; van de Burgt, Lambertus J.; Wang, Jamie C.; Zhou, Yan; Hanson, Kenneth; Meisner, Quinton J.; Neu, Jennifer; Besara, Tiglet; Siegrist, Theo; Lambers, Eric; Djurovich, Peter; Ma, Biwu; Chemical science 9 (2018) 586–593; doi:10.1039/c7sc04539e

data_1548143
_publ_section_title
;
 Luminescent zero-dimensional organic metal halide hybrids with near-unity
 quantum efficiency.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              586
_journal_page_last               593
_journal_paper_doi               10.1039/c7sc04539e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         ' I6 Sn, 4(C4 H14 N2), 4(I)'
_chemical_formula_sum            'C16 H56 I10 N8 Sn'
_chemical_formula_weight         1748.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                64.2658(7)
_cell_angle_beta                 80.1825(7)
_cell_angle_gamma                72.8331(7)
_cell_formula_units_Z            1
_cell_length_a                   10.7464(7)
_cell_length_b                   10.8924(7)
_cell_length_c                   11.1796(7)
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.27
_cell_volume                     1124.94(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.408
_diffrn_reflns_theta_min         1.986
_exptl_absorpt_coefficient_mu    7.448
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_description       irregular
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0155
_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^)+(0.0132P)^2^+0.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5309
_reflns_number_total             5710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04539e2.cif
_cod_data_source_block           ma12a
_cod_depositor_comments
'Adding full bibliography for 1548141--1548143.cif.'
_cod_database_code               1548143
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.627
_shelxl_version_number           2013-4
_shelx_res_checksum              9883