Facile Preparation of Light Emitting Organic Metal Halide Crystals with Near-Unity Quantum Efficiency
Zhou, Chenkun; Worku, Michael; Neu, Jennifer; Lin, Haoran; Tian, Yu; Lee, Sujin; Zhou, Yan; Han, Dan; Chen, Shiyou; Hao, Ayou; Djurovich, Peter I.; Siegrist, Theo; Du, Mao-Hua; Ma, Biwu; Chemistry of Materials 30 (2018) 2374–; doi:10.1021/acs.chemmater.8b00129

data_4003351
_publ_section_title
;
 Facile Preparation of Light Emitting Organic Metal Halide Crystals with
 Near-Unity Quantum Efficiency
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2374
_journal_paper_doi               10.1021/acs.chemmater.8b00129
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C48 H40 Cl5 P2 Sb1'
_chemical_formula_sum            'C48 H40 Cl5 P2 Sb'
_chemical_formula_weight         977.81
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                99.3626(18)
_cell_angle_beta                 94.680(2)
_cell_angle_gamma                113.451(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0049(3)
_cell_length_b                   10.0144(2)
_cell_length_c                   12.1801(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1090.12(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54609
_diffrn_reflns_theta_full        32.372
_diffrn_reflns_theta_max         40.978
_diffrn_reflns_theta_min         3.043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_refine_diff_density_max         2.91
_refine_diff_density_min         -5.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0004096
_refine_ls_shift/su_mean         0.0000279
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 3.83P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1415
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1415
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7290
_reflns_number_total             13870
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      0.09
_oxford_refine_ls_r_factor_ref   0.0684
_oxford_refine_ls_scale          4.01(5)
_oxford_reflns_number_all        8461
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            cm8b00129_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H40 Cl5 P2 Sb1'
_cod_database_code               4003351