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_1548141
_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         'C16 H56 Br10 N8 Sn1'
_chemical_formula_sum            'C16 H56 Br10 N8 Sn'
_chemical_formula_weight         1278.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.043(3)
_cell_angle_beta                 102.847(3)
_cell_angle_gamma                97.904(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2070(4)
_cell_length_b                   10.6944(4)
_cell_length_c                   18.5996(6)
_cell_measurement_reflns_used    15194
_cell_measurement_temperature    120
_cell_measurement_theta_max      34
_cell_measurement_theta_min      3
_cell_volume                     1949.89(13)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57392
_diffrn_reflns_theta_full        30.798
_diffrn_reflns_theta_max         34.220
_diffrn_reflns_theta_min         2.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.922
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.92
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11532
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0012271
_refine_ls_shift/su_mean         0.0000387
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 191. 144. 60.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0511
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0511
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                8737
_reflns_number_total             15194
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0651
_oxford_refine_ls_scale          0.8825(6)
_oxford_reflns_number_all        11532
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7sc04539e2.cif
_cod_data_source_block           DMeAEt_4_SnBr10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548141--1548143.cif.
;
_cod_original_cell_volume        1949.89(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C16 H56 Br10 N8 Sn1'
_cod_database_code               1548141