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_1548142
_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         'C18 H40 Cl5 N2 Sb1'
_chemical_formula_sum            'C18 H40 Cl5 N2 Sb'
_chemical_formula_weight         583.54
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3536(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.75618(18)
_cell_length_b                   27.2439(5)
_cell_length_c                   10.64297(18)
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     2518.02(8)
_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      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.938
_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  0.055
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32635
_diffrn_reflns_theta_full        28.783
_diffrn_reflns_theta_max         31.981
_diffrn_reflns_theta_min         2.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.90
_refine_ls_goodness_of_fit_ref   0.9984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.0042682
_refine_ls_shift/su_mean         0.0000648
_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: 
 190. 222. 74.2 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0542
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0542
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                7386
_reflns_number_total             8177
_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   0.0418
_oxford_reflns_number_all        8161
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7sc04539e2.cif
_cod_data_source_block           Pr2SbCl5
_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_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C18 H40 Cl5 N2 Sb1'
_cod_database_code               1548142