A Highly Efficient and Stable Blue-Emitting Cs5Cu3Cl6I2 with a 1D Chain Structure
Jiangwei Li, Takeshi Inoshita, Tianping Ying, Atsushi Ooishi, Junghwan Kim, Hideo Hosono; Advanced Materials  (2020) 2002945–; doi:

data_1558867
_publ_author_name
'Jiangwei Li, Takeshi Inoshita, Tianping Ying, Atsushi Ooishi, Junghwan Kim, Hideo Hosono'
_publ_section_title
;
 A Highly Efficient and Stable Blue-Emitting Cs5Cu3Cl6I2 with a 1D Chain
 Structure
;
_journal_name_full               'Advanced Materials'
_journal_page_first              2002945
_journal_year                    2020
_chemical_formula_moiety         '0.5(Cl12 Cu6 I4), 5(Cs)'
_chemical_formula_sum            'Cl6 Cs5 Cu3 I2'
_chemical_formula_weight         1321.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_audit_contact_author_name
;
;
_audit_creation_date             2019-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.896(3)
_cell_length_b                   9.1399(18)
_cell_length_c                   14.033(3)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      3.775
_cell_volume                     2167.1(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14840
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.775
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.760
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(NUMABS; RIGAKU, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.051
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.00179(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+26.8527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1298
_reflns_number_total             1332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Cs5Cu3Cl6I2.cif
_cod_data_source_block           cu538-2
_cod_original_cell_volume        2167.1(8)
_cod_database_code               1558867
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs2(0.5) Cs1(0.25) Cs3(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'