Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero; Acta Crystallographica Section A 70 (2014) 532–551; doi:10.1107/S2053273314019652

data_2310146
_publ_section_title
;
 Unconstrained and X-ray constrained extremely localized molecular
 orbitals: analysis of the reconstructed electron density
;
_journal_coeditor_code           TD5019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              532
_journal_page_last               551
_journal_paper_doi               10.1107/S2053273314019652
_journal_volume                  70
_journal_year                    2014
_chemical_compound_source        'crystallized from solution'
_chemical_formula_moiety         'C4 H8 N2 O3'
_chemical_formula_sum            'C4 H8 N2 O3'
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_chemical_name_common
;
 glycylglycine
;
_chemical_name_systematic
;
 2-[(2-Aminoacetyl)amino]acetic acid
;
_space_group_IT_number           14
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_cell_angle_alpha                90
_cell_angle_beta                 106.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.97980(10)
_cell_length_b                   9.52010(10)
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_cell_measurement_reflns_used    18946
_cell_measurement_temperature    100.1(5)
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_cell_measurement_theta_min      2.6510
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
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;
  1 omega   12.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 30

  2 omega  -62.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -50.0000    0.0000 49

  3 omega  -99.00  -70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -50.0000    0.0000 29

  4 omega   33.00   71.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4440  -38.0000  120.0000 38

  5 omega    7.00  102.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -63.0000 -150.0000 95

  6 omega   20.00  142.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436   25.0000  120.0000 122

  7 omega   25.00   55.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -50.0000 -150.0000 30

  8 omega   33.00   61.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -25.0000   60.0000 28

  9 omega   60.00   92.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -63.0000   60.0000 32

 10 omega   -1.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   83.0000  -28.7956 26

 11 omega    4.00  110.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   77.0000  -90.0000 106

 12 omega  -36.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218  -57.0000   60.0000 96

 13 omega  -13.00   23.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   96.0000 -162.0720 36

 14 omega    6.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -96.0000  130.6288 85

 15 omega   -1.00   70.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -38.0000  -60.0000 71

 16 omega   20.00  101.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -99.0000 -141.5172 81

 17 omega  -38.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 114

 18 omega  -20.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -99.0000  150.0000 52

 19 omega  -41.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218  -38.0000  150.0000 112

 20 omega    2.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   57.0000 -180.0000 114

 21 omega    2.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   57.0000   90.0000 114

 22 omega  -15.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   38.0000   60.0000 137

 23 omega  -20.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218  -99.0000 -180.0000 115

 24 omega    2.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   57.0000  -90.0000 114

 25 omega   -8.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   87.0000   32.9081 42

 26 omega  -41.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218  -38.0000  -90.0000 112

 27 omega   -6.00   45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218   82.0000   86.4412 51

 28 omega  -20.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2218  -99.0000   60.0000 115

 29 omega   39.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436   50.0000   30.0000 119

 30 omega   25.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436   38.0000  -30.0000 133

 31 omega   39.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436   50.0000 -150.0000 119

 32 omega   39.00  147.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436   50.0000  150.0000 108

 33 omega   -9.00  131.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       80.4436  -91.0000  -60.0000 140

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
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_diffrn_orient_matrix_UB_21      0.0535632000
_diffrn_orient_matrix_UB_22      -0.0544157000
_diffrn_orient_matrix_UB_23      0.0484308000
_diffrn_orient_matrix_UB_31      -0.0593842000
_diffrn_orient_matrix_UB_32      -0.0099458000
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_theta_full        52.0093
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
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_refine_diff_density_max         0.143
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_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
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_refine_ls_R_factor_gt           0.017
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_refine_ls_structure_factor_coef Fsqd
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;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments          'Adding full bibliography for 2310146.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2310146