A Library of Selenourea Precursors to PbSe Nanocrystals with Size Distributions near the Homogeneous Limit.
Campos, Michael P.; Hendricks, Mark P.; Beecher, Alexander N.; Walravens, Willem; Swain, Robert A.; Cleveland, Gregory T.; Hens, Zeger; Sfeir, Matthew Y.; Owen, Jonathan S.; Journal of the American Chemical Society 139 (2017) 2296–2305; doi:10.1021/jacs.6b11021

data_4125579
_publ_section_title
;
 A Library of Selenourea Precursors to PbSe Nanocrystals with Size
 Distributions near the Homogeneous Limit.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2296
_journal_page_last               2305
_journal_paper_doi               10.1021/jacs.6b11021
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C12 H22 N2 Se'
_chemical_formula_sum            'C12 H22 N2 Se'
_chemical_formula_weight         273.27
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.23 svn.r3118 for OlexSys, GUI svn.r4975)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2552(5)
_cell_length_b                   9.97679(19)
_cell_length_c                   10.9577(2)
_cell_measurement_reflns_used    25813
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.3920
_cell_measurement_theta_min      5.7790
_cell_volume                     2586.62(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -30.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -77.0000    0.0000 91

  2 omega   78.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   19.0000  -60.0000 26

  3 omega   32.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  -90.0000 42

  4 omega   68.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000 -120.0000 31

  5 omega   57.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000    0.0000 39

  6 omega   21.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   57.0000 -150.0000 80

  7 omega   59.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000  -60.0000 27

  8 omega   16.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000  120.0000 36

  9 omega  -23.00    9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -57.0000   60.0000 32

 10 omega   10.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000 -120.0000 49

 11 omega   16.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   19.0000  -60.0000 48

 12 omega    9.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000    0.0000 38

 13 omega    9.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000  120.0000 92

 14 omega   45.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000  -60.0000 58

 15 omega   10.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000   60.0000 46

 16 omega    1.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  120.0000 73

 17 omega   57.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  178.0000  -30.0000 39

 18 omega   56.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000  120.0000 44

 19 omega    9.00   40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000  -60.0000 31

 20 omega   39.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   19.0000   90.0000 64

 21 omega    0.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   94.0000  140.1665 26

 22 omega    9.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   19.0000   90.0000 26

 23 omega   65.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000   60.0000 29

 24 omega  -19.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -77.0000  -60.0000 79

 25 omega    2.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  -90.0000 25

 26 omega   25.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   37.0000  -60.0000 29

 27 omega   20.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   57.0000  -60.0000 58

 28 omega  -30.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -57.0000  150.0000 81

 29 omega  144.00  172.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 28

 30 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

 31 omega  117.00  174.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 57

 32 omega  140.00  165.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 25

 33 omega   90.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 26

 34 omega   55.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 61

 35 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

 36 omega   81.00  106.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

 37 omega   90.00  134.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 44

 38 omega  124.00  170.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 46

 39 omega   81.00  113.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 32

 40 omega   90.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 26

 41 omega  136.00  170.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 34

 42 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

 43 omega   87.00  158.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 71

 44 omega  129.00  161.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 32

 45 omega   90.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 26

 46 omega   81.00  118.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 37

 47 omega   91.00  117.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 26

 48 omega   38.00   64.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 26

 49 omega  145.00  176.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 31

 50 omega   90.00  138.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 48

 51 omega   42.00   91.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 49

 52 omega   59.00  108.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 49

 53 omega   90.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 26

 54 omega   69.00  115.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 46

 55 omega   87.00  115.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 28

 56 omega   58.00  119.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 61

 57 omega  129.00  173.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 44

 58 omega   46.00  108.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 62

 59 omega   87.00  123.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 36

 60 omega  136.00  168.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 32

 61 omega   90.00  115.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 25

 62 omega   90.00  117.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 27

 63 omega   80.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 36

 64 omega  130.00  161.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 31

 65 omega   87.00  126.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 39

 66 omega   81.00  120.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 39

 67 omega  131.00  163.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 32

 68 omega   90.00  119.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 29

 69 omega   90.00  120.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 30

 70 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

 71 omega   39.00   72.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 33

 72 omega   87.00  124.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 37

 73 omega   87.00  118.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 31

 74 omega  137.00  163.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

 75 omega  137.00  169.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 32

 76 omega   87.00  119.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 32

 77 omega   77.00  116.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 39

 78 omega  152.00  178.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 26

 79 omega   81.00  108.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 27

 80 omega  120.00  169.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 49

 81 omega   87.00  119.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 32

 82 omega  133.00  165.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 32

 83 omega   38.00   65.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

 84 omega  139.00  167.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 28

 85 omega  136.00  175.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 39

 86 omega   39.00   65.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26

 87 omega   79.00  105.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26

 88 omega   43.00  105.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 62

 89 omega   87.00  113.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 26

 90 omega   90.00  118.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 28

 91 omega   71.00  110.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 39

 92 omega  130.00  156.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 26

 93 omega   70.00  124.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 54

 94 omega   41.00  113.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 72

 95 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

 96 omega   93.00  119.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 26

 97 omega  122.00  160.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 38

 98 omega  135.00  175.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 40

 99 omega  133.00  171.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 38

100 omega   90.00  115.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 25

101 omega   48.00   92.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 44

102 omega  102.00  128.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 26

103 omega  142.00  168.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

104 omega   47.00   92.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 45

105 omega  108.00  134.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 26

106 omega   38.00   66.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 28

107 omega   45.00   90.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 45

108 omega   39.00   64.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 25

109 omega   87.00  156.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 69

110 omega  127.00  161.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 34

111 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

112 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

113 omega   81.00  107.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

114 omega   87.00  178.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 91

115 omega   51.00   99.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -47.0000  109.0413 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0116032000
_diffrn_orient_matrix_UB_12      -0.1090110000
_diffrn_orient_matrix_UB_13      0.0906006000
_diffrn_orient_matrix_UB_21      0.0537414000
_diffrn_orient_matrix_UB_22      0.0420439000
_diffrn_orient_matrix_UB_23      0.0959999000
_diffrn_orient_matrix_UB_31      -0.0349192000
_diffrn_orient_matrix_UB_32      0.1009179000
_diffrn_orient_matrix_UB_33      0.0579677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            53336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.221
_diffrn_reflns_theta_min         4.432
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1503
_exptl_crystal_size_mid          0.0846
_exptl_crystal_size_min          0.0282
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0269P)^2^+6.9572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4888
_reflns_number_total             5008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            15.cif
_cod_data_source_block           wcorr
_cod_depositor_comments
'Adding full bibliography for 4125565--4125579.cif.'
_cod_original_cell_volume        2586.61(9)
_cod_database_code               4125579
_chemical_oxdiff_formula         'C12 H22 N2 Se'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6203(10) 0.3797(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Restrained distances
 N3-H3
 0.88 with sigma of 0.02
 N23-H23
 0.88 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C4(H4), C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
;
_shelx_res_checksum              2238
_shelx_hkl_checksum              36057
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'