#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/03/4510312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510312
loop_
_publ_author_name
'Kapustin, Eugene A.'
'Minkov, Vasily S.'
'Stare, Jernej'
'Boldyreva, Elena V.'
_publ_section_title
;
 One Hydrogen Bond---Two Ways To Build a Structure. The Role of
 N--H···O Hydrogen Bonds in Crystal Structures
 ofN,N-Dimethylglycine
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1851
_journal_paper_doi               10.1021/cg5000183
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N O2'
_chemical_formula_sum            'C4 H9 N O2'
_chemical_formula_weight         103.12
_chemical_name_common            N,N-dimethylglycine
_chemical_name_systematic
; 
 2-(Dimethylamino)acetic acid  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.493(4)
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.1619(4)
_cell_length_b                   9.8870(4)
_cell_length_c                   18.6616(10)
_cell_measurement_reflns_used    7846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8129
_cell_measurement_theta_min      1.8208
_cell_volume                     2058.75(16)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measurement_device_type  'Oxford Gemini Ultra R'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31505
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.81628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED; Oxford Diffraction, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramid'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_reflns_number_gt                3856
_reflns_number_total             4222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5000183_si_002.cif
_cod_data_source_block           DMG-I-100K_DFT
_cod_database_code               4510312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
O2D O 0.5784(3) 0.4752(4) 0.16357(18) 0.0286(8) Uani
O1D O 0.7096(3) 0.4362(4) 0.0750(2) 0.0318(9) Uani
N1D N 0.5605(3) 0.2661(4) 0.0011(2) 0.0189(8) Uani
H1D H 0.61977 0.32271 0.96930 0.023 Uiso
C2D C 0.5111(4) 0.3502(4) 0.0613(2) 0.0189(9) Uani
H2DA H 0.45993 0.28140 0.09519 0.023 Uiso
H2DB H 0.44769 0.42395 0.03944 0.023 Uiso
C1D C 0.6095(4) 0.4270(4) 0.1036(2) 0.0199(9) Uani
C3D C 0.4622(4) 0.2168(5) -0.0472(3) 0.0240(10) Uani
H3DA H 0.42390 0.30412 0.92582 0.036 Uiso
H3DB H 0.39450 0.16612 0.98523 0.036 Uiso
H3DC H 0.50105 0.14511 0.91341 0.036 Uiso
C4D C 0.6289(4) 0.1484(5) 0.0290(3) 0.0229(10) Uani
H4DA H 0.56730 0.08862 0.06114 0.034 Uiso
H4DB H 0.70352 0.18709 0.06141 0.034 Uiso
H4DC H 0.66212 0.08710 0.98350 0.034 Uiso
O2B O 0.0794(3) 0.4510(4) 0.33547(19) 0.0323(9) Uani
O1B O 0.2106(3) 0.4246(4) 0.4240(2) 0.0320(9) Uani
N1B N 0.0606(3) 0.2655(4) 0.5003(2) 0.0203(8) Uani
H1B H 0.12036 0.32562 0.53172 0.024 Uiso
C2B C 0.0118(4) 0.3436(5) 0.4395(2) 0.0200(9) Uani
H2BA H 0.95026 0.42153 0.46123 0.024 Uiso
H2BB H 0.95878 0.27181 0.40646 0.024 Uiso
C3B C -0.0378(4) 0.2246(5) 0.5491(3) 0.0266(10) Uani
H3BA H 0.89366 0.17023 0.51756 0.040 Uiso
H3BB H 0.92492 0.31605 0.57517 0.040 Uiso
H3BC H 1.00029 0.15801 0.58932 0.040 Uiso
C1B C 0.1109(4) 0.4116(5) 0.3965(3) 0.0230(10) Uani
C4B C 0.1291(4) 0.1438(5) 0.4738(3) 0.0230(10) Uani
H4BA H 0.20252 0.17775 0.43998 0.035 Uiso
H4BB H 0.06710 0.07844 0.44332 0.035 Uiso
H4BC H 0.16383 0.09038 0.52008 0.035 Uiso
N1C N 0.1320(3) 0.5653(4) 0.7288(2) 0.0224(9) Uani
H1C H 0.05714 0.55394 0.69205 0.027 Uiso
O2C O 0.3706(3) 0.4256(4) 0.61823(19) 0.0309(9) Uani
O1C O 0.1712(3) 0.3931(4) 0.61367(19) 0.0320(9) Uani
C1C C 0.2650(4) 0.4499(5) 0.6361(2) 0.0228(10) Uani
C2C C 0.2490(4) 0.5671(5) 0.6904(3) 0.0221(10) Uani
H2CA H 0.31967 0.56498 0.73151 0.027 Uiso
H2CB H 0.25527 0.66294 0.66156 0.027 Uiso
C4C C 0.1250(4) 0.4482(6) 0.7778(3) 0.0282(11) Uani
H4CA H 0.13633 0.35541 0.74509 0.042 Uiso
H4CB H 0.03644 0.44920 0.80367 0.042 Uiso
H4CC H 0.19622 0.46012 0.81824 0.042 Uiso
C3C C 0.1119(4) 0.6951(5) 0.7688(3) 0.0283(11) Uani
H3CA H 0.18034 0.70648 0.81081 0.042 Uiso
H3CB H 0.02261 0.69300 0.79327 0.042 Uiso
H3CC H 0.11713 0.77841 0.73119 0.042 Uiso
N1A N 0.3670(3) 0.4555(4) 0.2274(2) 0.0215(8) Uani
H1A H 0.44213 0.46931 0.19160 0.026 Uiso
O2A O 0.1300(3) 0.5843(4) 0.11632(19) 0.0275(8) Uani
O1A O 0.3290(3) 0.6191(4) 0.11350(18) 0.0276(8) Uani
C1A C 0.2361(4) 0.5613(5) 0.1344(2) 0.0211(9) Uani
C2A C 0.2516(4) 0.4467(5) 0.1871(2) 0.0204(9) Uani
H2AA H 0.17922 0.44758 0.22714 0.024 Uiso
H2AB H 0.24967 0.34927 0.15687 0.024 Uiso
C4A C 0.3676(4) 0.5725(5) 0.2795(3) 0.0266(10) Uani
H4AA H 0.29694 0.55532 0.31935 0.040 Uiso
H4AB H 0.35154 0.66490 0.24976 0.040 Uiso
H4AC H 0.45592 0.57665 0.30553 0.040 Uiso
C3A C 0.3909(4) 0.3278(5) 0.2651(3) 0.0290(11) Uani
H3AA H 0.38835 0.24301 0.22591 0.043 Uiso
H3AB H 0.32279 0.31596 0.30698 0.043 Uiso
H3AC H 0.48012 0.33495 0.28959 0.043 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139147171
