Ultra-Broad-Band-Excitable Cu(I)-Based Organometallic Halide with Near-Unity Emission for Light-Emitting Diode Applications
Huang, Jinglong; Su, Binbin; Song, Enhai; Molokeev, Maxim S.; Xia, Zhiguo; Chemistry of Materials 33 (2021) 4382–4389; doi:10.1021/acs.chemmater.1c00085

data_4003972
_publ_section_title
;
 Ultra-Broad-Band-Excitable Cu(I)-Based Organometallic Halide with
 Near-Unity Emission for Light-Emitting Diode Applications
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4382
_journal_page_last               4389
_journal_paper_doi               10.1021/acs.chemmater.1c00085
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'C24 H52 Cu4 I6 Na2 O15'
_chemical_formula_weight         1642.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.979(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2186(3)
_cell_length_b                   13.7976(4)
_cell_length_c                   15.2854(4)
_cell_measurement_reflns_used    21436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.697
_cell_measurement_theta_min      2.350
_cell_volume                     2348.49(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         2.350
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0222P)^2^+2.7768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4720
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00085_si_001.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003972
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11254
_shelx_hkl_checksum              83952