Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping.
Li, Zhongyuan; Song, Gaomin; Li, Ye; Wang, Le; Zhou, Tianliang; Lin, Zheshuai; Xie, Rong-Jun; The journal of physical chemistry letters 11 (2020) 10164–10172; doi:10.1021/acs.jpclett.0c03079

data_8000466
_publ_section_title
;
 Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine
 Hybrid Single Crystals through Antimony(III) Cation Doping.
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              10164
_journal_page_last               10172
_journal_paper_doi               10.1021/acs.jpclett.0c03079
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Br6 In, 3(Br), 6(C8 H12 N), H2 O'
_chemical_formula_sum            'C48 H74 Br9 In N6 O'
_chemical_formula_weight         1585.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29960(10)
_cell_length_b                   26.3489(2)
_cell_length_c                   22.2194(2)
_cell_measurement_reflns_used    25035
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      77.7160
_cell_measurement_theta_min      3.2530
_cell_volume                     6024.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_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    -84.00   2.00   0.50    0.30    --  -46.81 110.00  59.00  172
  2  \w     21.00  54.00   0.50    0.30    --   46.81-110.00 -35.00   66
  3  \w    -75.00 -50.00   0.50    1.20    --  -88.50 110.00  59.00   50
  4  \w   -153.00 -81.00   0.50    1.20    --  -88.50-110.00 -35.00  144
  5  \w    108.00 176.00   0.50    1.20    --  110.00 110.00  59.00  136
  6  \w     77.00 104.00   0.50    1.20    --  110.00-110.00 -35.00   54
  7  \w   -117.00 -71.00   0.50    0.30    --  -46.81-125.00  30.00   92
  8  \w   -119.00 -74.00   0.50    0.30    --  -46.81-125.00-150.00   90
  9  \w   -117.00 -73.00   0.50    0.30    --  -46.81-125.00  60.00   88
 10  \w    -98.00 -70.00   0.50    0.30    --  -46.81-125.00 120.00   56
 11  \w     -3.00  23.00   0.50    0.30    --   46.81 -48.00-133.32   52
 12  \w     26.00  55.00   0.50    0.30    --   46.81 -48.00-133.32   58
 13  \w   -123.00 -74.00   0.50    1.20    --  -88.50 -45.00   0.00   98
 14  \w     56.00  83.00   0.50    1.20    --  110.00 -94.00  90.00   54
 15  \w     38.00 102.00   0.50    1.20    --  110.00-125.00-120.00  128
 16  \w    104.00 178.00   0.50    1.20    --  110.00  61.00 120.00  148
 17  \w     69.00  95.00   0.50    1.20    --  110.00 -45.00 120.00   52
 18  \w     99.00 125.00   0.50    1.20    --  110.00 -45.00 120.00   52
 19  \w     59.00 116.00   0.50    1.20    --  110.00-125.00 150.00  114
 20  \w     40.00 109.00   0.50    1.20    --  110.00 -94.00 -30.00  138
 21  \w     84.00 111.00   0.50    1.20    --  110.00 -45.00  60.00   54
 22  \w     39.00  77.00   0.50    1.20    --  110.00 -45.00  60.00   76
 23  \w     97.00 150.00   0.50    1.20    --  110.00  45.00 150.00  106
 24  \w     39.00 117.00   0.50    1.20    --  110.00-125.00-150.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122936000
_diffrn_orient_matrix_UB_12      0.0558374000
_diffrn_orient_matrix_UB_13      -0.0199830000
_diffrn_orient_matrix_UB_21      0.1319015000
_diffrn_orient_matrix_UB_22      0.0118842000
_diffrn_orient_matrix_UB_23      0.0321238000
_diffrn_orient_matrix_UB_31      0.0697404000
_diffrn_orient_matrix_UB_32      -0.0126159000
_diffrn_orient_matrix_UB_33      -0.0581709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46080
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.931
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         20598
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0269P)^2^+13.3437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                18850
_reflns_number_total             20598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            exp_6921.cif
_cod_data_source_block           exp_6921
_cod_depositor_comments          'Adding full bibliography for 8000466.cif.'
_cod_database_code               8000466
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.422
_shelx_estimated_absorpt_t_min   0.368
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.980(7)
 0.020(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H)
  groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C48A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) = Uanis(C88A)
Uanis(C87) = Uanis(C87A)
Uanis(C85) = Uanis(C85A)
Uanis(C84A) = Uanis(C84)
4. Rigid body (RIGU) restrains
 N11, C81, C82, C83, C84, C88, C85, C87, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N11, C81A, C82A, C83A, C88A, C84A, C87A, C85A, C86A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C42A, C43A, C44A, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C81A)=
 Sof(H81C)=Sof(H81D)=Sof(C83A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=Sof(H85A)=
 Sof(C84A)=Sof(H84A)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=
 Sof(H82B)=Sof(C83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=
 FVAR(1)
 Sof(C88A)=Sof(H88A)=Sof(C87A)=Sof(H87A)=1-FVAR(2)
 Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=FVAR(2)
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(C48A)=Sof(H48A)=1-FVAR(3)
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=FVAR(3)
6.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B), C34(H34A,H34B),
  C41(H41A,H41B), C41(H41C,H41D), C42(H42A,H42B), C49(H49A,H49B), C50(H50A,
 H50B), C57(H57A,H57B), C58(H58A,H58B), C65(H65A,H65B), C66(H66A,H66B),
 C73(H73A,H73B), C74(H74A,H74B), C81(H81A,H81B), C82(H82A,H82B), C89(H89A,H89B),
  C90(H90A,H90B), C82A(H82C,H82D), C81A(H81C,H81D), C42A(H42C,H42D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C88A(H88A), C87A(H87A), C86A(H86A), C85A(H85A), C84A(H84A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A)
6.d Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C83(C84,C85,C86,C87,C88), C83A(C88A,C87A,C86A,C85A,
 C84A), C43A(C44A,C45A,C46A,C47A,C48A)
6.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N5(H5A,
 H5B,H5C), N6(H6A,H6B,H6C), N7(H7A,H7B,H7C), N8(H8A,H8B,H8C), N9(H9C,H9D,H9E),
 N10(H10C,H10D,H10E), N11(H11A,H11B,H11C), N11(H11D,H11E,H11F), N12(H12A,H12B,
 H12C)
;
_shelx_res_checksum              50817
_shelx_hkl_checksum              60990
_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 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.527