A semi-conductive organic‒inorganic hybrid emits pure white light with an ultrahigh color rendering index
Wang, Sasa; Li, Lina; Sun, Zhihua; Ji, Chengmin; Liu, Sijie; Wu, Zhenyue; Zhao, Sangen; Zeb, Aurang; Hong, Maochun; Luo, Junhua; Journal of Materials Chemistry C 5 (2017) 4731–; doi:10.1039/C7TC00279C

data_7236708
_publ_section_title
;
 A semi-conductive organic--inorganic hybrid emits pure white light with
 an ultrahigh color rendering index
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4731
_journal_paper_doi               10.1039/C7TC00279C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C60 H144 Br18 Cd3 N12'
_chemical_formula_weight         2809.45
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                75.165(3)
_cell_angle_beta                 76.833(3)
_cell_angle_gamma                72.093(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6818(3)
_cell_length_b                   15.6189(4)
_cell_length_c                   16.5803(5)
_cell_measurement_reflns_used    33617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0880
_cell_measurement_theta_min      5.0220
_cell_volume                     2510.85(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30700
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    7.828
_exptl_absorpt_correction_T_max  0.3035
_exptl_absorpt_correction_T_min  0.3035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10229
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                7206
_reflns_number_total             10229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc00279c2.cif
_cod_data_source_block           c:13295
_cod_original_cell_volume        2510.85(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236708