Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials.
Travis, Will; Knapp, Caroline E.; Savory, Christopher N.; Ganose, Alex M.; Kafourou, Panagiota; Song, Xingchi; Sharif, Zainab; Cockcroft, Jeremy K.; Scanlon, David O.; Bronstein, Hugo; Palgrave, Robert G.; Inorganic chemistry 55 (2016) 3393–3400; doi:10.1021/acs.inorgchem.5b02749

data_4347121
_publ_section_title
;
 Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical
 Response Materials.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3393
_journal_page_last               3400
_journal_paper_doi               10.1021/acs.inorgchem.5b02749
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C27 H21 Bi I3 N5 O'
_chemical_formula_sum            'C27 H21 Bi I3 N5 O'
_chemical_formula_weight         1021.17
_chemical_name_systematic        BiI3dppn
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                116.265(2)
_cell_angle_beta                 98.2161(19)
_cell_angle_gamma                90.5808(17)
_cell_formula_units_Z            2
_cell_length_a                   8.57429(19)
_cell_length_b                   12.9571(3)
_cell_length_c                   14.3855(3)
_cell_measurement_reflns_used    24393
_cell_measurement_temperature    150.3(7)
_cell_measurement_theta_max      75.7540
_cell_measurement_theta_min      3.7980
_cell_volume                     1413.63(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega  -55.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -53.0000  -24.0000 40

  2 omega  -50.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -38.0000 -150.0000 28

  3 omega  -96.00  -58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -53.0000  -24.0000 38

  4 omega -117.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -38.0000 -150.0000 53

  5 omega  -75.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216   77.0000  -90.0000 99

  6 omega    6.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   87.0000   38.7085 25

  7 omega  -98.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -57.0000  120.0000 84

  8 omega  -66.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216   57.0000  150.0000 96

  9 omega    6.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   87.0000  145.9069 25

 10 omega   22.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000  152.9649 26

 11 omega   35.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000  126.0226 38

 12 omega   48.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000   72.2187 33

 13 omega  104.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000  126.0226 35

 14 omega  153.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  150.0000 25

 15 omega  144.00  170.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 26

 16 omega  131.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 31

 17 omega  121.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 51

 18 omega  152.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 25

 19 omega  148.00  174.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 26

 20 omega  145.00  171.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 26

 21 omega  143.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 35

 22 omega  143.00  169.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 26

 23 omega  137.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -150.0000 39

 24 omega  129.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 46

 25 omega  109.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000 -172.2673 39

 26 omega  109.00  163.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   62.0000  -57.1585 54

 27 omega  111.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 25

 28 omega   88.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 48

 29 omega   85.00  141.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -90.0000 56

 30 omega   83.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -150.0000 28

 31 omega   80.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 25

 32 omega   83.00  151.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 68

 33 omega   84.00  149.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -180.0000 65

 34 omega   86.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 42

 35 omega   83.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 26

 36 omega   79.00  141.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 62

 37 omega  117.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 26

 38 omega   84.00  142.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  120.0000 58

 39 omega  107.00  160.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000   90.0000 53

 40 omega  111.00  164.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  150.0000 53

 41 omega   92.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 32

 42 omega   87.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 28

 43 omega   75.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -117.0000  -76.6687 43

 44 omega   95.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 27

 45 omega   82.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 34

 46 omega   78.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 26

 47 omega   66.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 39

 48 omega   73.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 30

 49 omega   43.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -117.0000  -76.6687 29

 50 omega   37.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 28

 51 omega   39.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 39

 52 omega   37.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 41

 53 omega   34.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 30

 54 omega   50.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 39

 55 omega   40.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 66

 56 omega   70.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 38

 57 omega   88.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 25

 58 omega   44.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 25

 59 omega   39.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 45

 60 omega   29.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 38

 61 omega   37.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 48

 62 omega   45.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 53

 63 omega   26.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6216 -125.0000   30.0000 72

 64 omega   31.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  150.0000 38

 65 omega   29.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000   90.0000 54

 66 omega   68.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   49.0000  171.9151 26

 67 omega   79.00  139.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  150.0000 60

 68 omega   88.00  157.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 69

 69 omega   85.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 51

 70 omega   86.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   30.0000 35

 71 omega   83.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   90.0000 49

 72 omega   80.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 42

 73 omega   79.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 35

 74 omega   79.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 26

 75 omega   70.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      102.0000   77.0000   56.3587 26

 76 omega   65.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   61.0000  122.5478 26

 77 omega   38.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000   37.6963 27

 78 omega   57.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   77.0000   16.6754 56

 79 omega   79.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 49

 80 omega   79.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 49

 81 omega   80.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 25

 82 omega   81.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 33

 83 omega   49.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   68.0000  -81.6587 27

 84 omega   65.00   93.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       94.0000   62.0000  -57.1585 28

 85 omega   49.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000   66.0000   -8.9138 27

 86 omega   45.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   67.0000  -51.4983 26

 87 omega   38.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   13.0590 27

 88 omega   30.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000   -2.2622 26

 89 omega   34.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000  -40.6610 26

 90 omega   33.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  -72.0512 26

 91 omega   44.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   71.0000 -132.5555 26

 92 omega   42.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000 -172.2673 26

 93 omega   34.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   73.0000 -167.5170 26

 94 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -141.1893 25

 95 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000 -100.4061 25

 96 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -74.9692 25

 97 omega   14.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   81.0000  -90.2238 25

 98 omega   17.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   56.4979 25

 99 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   76.0000   72.6085 26

100 omega   16.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   81.0000  108.0279 25

101 omega   58.00  147.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -150.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0856954000
_diffrn_orient_matrix_UB_12      0.0694607000
_diffrn_orient_matrix_UB_13      -0.0523885000
_diffrn_orient_matrix_UB_21      -0.1319050000
_diffrn_orient_matrix_UB_22      -0.0989702000
_diffrn_orient_matrix_UB_23      -0.0578886000
_diffrn_orient_matrix_UB_31      -0.0918657000
_diffrn_orient_matrix_UB_32      0.0555004000
_diffrn_orient_matrix_UB_33      0.0925293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.386
_diffrn_reflns_theta_min         3.473
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    38.201
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_preparation
'dppn and bismuth (III) iodide were separately dissolved in minimum amounts of NMP and layered'
_exptl_crystal_recrystallization_method 'Layered in NMP'
_exptl_crystal_size_max          0.1848
_exptl_crystal_size_mid          0.1144
_exptl_crystal_size_min          0.0663
_refine_diff_density_max         1.318
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+3.5807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5632
_reflns_number_total             5910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02749_si_003.cif
_cod_data_source_block           xstr0410b
_cod_original_cell_volume        1413.62(6)
_cod_database_code               4347121
_chemical_oxdiff_formula         'Bi I3 C27 H21 N5 O'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C22(H22), C10(H10), C14(H14), C21(H21), C20(H20), C17(H17),
 C2(H2), C3(H3), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC)
;
_shelx_res_checksum              3160
_shelx_hkl_checksum              59117
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-04-07
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_original_sample_id BiI3dppn
_olex2_submission_special_instructions 'No special instructions were received'