Bright Blue and Green Luminescence of Sb(III) in Double Perovskite Cs<sub>2</sub>MInCl<sub>6</sub> (M = Na, K) Matrices.
Noculak, Agnieszka; Morad, Viktoriia; McCall, Kyle M.; Yakunin, Sergii; Shynkarenko, Yevhen; Wörle, Michael; Kovalenko, Maksym V.; Chemistry of materials : a publication of the American Chemical Society 32 (2020) 5118–5124; doi:10.1021/acs.chemmater.0c01004

data_4003575
_publ_section_title
;
 Bright Blue and Green Luminescence of Sb(III) in Double Perovskite
 Cs<sub>2</sub>MInCl<sub>6</sub> (M = Na, K) Matrices.
;
_journal_issue                   12
_journal_name_full
'Chemistry of materials : a publication of the American Chemical Society'
_journal_page_first              5118
_journal_page_last               5124
_journal_paper_doi               10.1021/acs.chemmater.0c01004
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         '0.5(Cl12 Cs4 In2 Na2)'
_chemical_formula_sum            'Cl6 Cs2 In Na'
_chemical_formula_weight         616.33
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-04
_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                   10.51410(10)
_cell_length_b                   10.51410(10)
_cell_length_c                   10.51410(10)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      32.3160
_cell_measurement_theta_min      2.7400
_cell_volume                     1162.295(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -88.00 -22.00   1.00   12.50    --  -25.15 -19.00  90.00   66
  2  \w      7.00  82.00   1.00   12.50    --   25.62  38.00 -60.00   75
  3  \w    -25.00  65.00   1.00   12.50    --   25.62 -99.00 -60.00   90
  4  \w     -3.00  95.00   1.00   12.50    --   25.62  77.00  60.00   98
  5  \w    -25.00  66.00   1.00   12.50    --   25.62 -99.00 150.00   91
  6  \w     -3.00  93.00   1.00   12.50    --   25.62  77.00-180.00   96
  7  \w     37.00  83.00   1.00   12.50    --   25.62 179.00 150.00   46
  8  \w     -3.00  88.00   1.00   12.50    --   25.62  77.00 -60.00   91
  9  \w    -12.00  65.00   1.00   12.50    --   25.62 -99.00  30.00   77
 10  \w    -25.00  64.00   1.00   12.50    --   25.62 -19.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015701000
_diffrn_orient_matrix_UB_12      -0.0454534000
_diffrn_orient_matrix_UB_13      -0.0498442000
_diffrn_orient_matrix_UB_21      0.0298035000
_diffrn_orient_matrix_UB_22      0.0442884000
_diffrn_orient_matrix_UB_23      -0.0412665000
_diffrn_orient_matrix_UB_31      0.0605009000
_diffrn_orient_matrix_UB_32      -0.0229234000
_diffrn_orient_matrix_UB_33      0.0190406000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6351
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.376
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.558
_exptl_absorpt_correction_T_max  0.12843
_exptl_absorpt_correction_T_min  0.09668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.401
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.135(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                143
_reflns_number_total             143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01004_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4003575.cif.'
_cod_original_cell_volume        1162.29(3)
_cod_database_code               4003575
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cs2Na1In1Cl6
_shelx_estimated_absorpt_t_max   0.251
_shelx_estimated_absorpt_t_min   0.150
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
;
_shelx_res_checksum              72906
_shelx_hkl_checksum              35514
_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.723