#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:04:12 +0100 (jue 24 de mar de 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510313.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_4510313
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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.760(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.4525(5)
_cell_length_b                   19.9258(12)
_cell_length_c                   9.8027(9)
_cell_measurement_reflns_used    7823
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.04
_cell_volume                     1064.52(15)
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7891
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE, Stoe&Cie, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_reflns_number_gt                1625
_reflns_number_total             2173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5000183_si_002.cif
_cod_data_source_block           DMG-II-295K_DFT
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O2B O 0.4470(2) 0.35846(5) 0.40276(10) 0.0490(3) Uani
O1B O 0.1921(2) 0.37843(7) 0.57237(11) 0.0608(3) Uani
C1B C 0.3810(3) 0.35521(7) 0.52427(13) 0.0365(3) Uani
N1B N 0.4734(2) 0.31137(6) 0.76029(11) 0.0405(3) Uani
C2B C 0.5642(3) 0.31928(7) 0.61995(13) 0.0360(3) Uani
C3B C 0.6813(4) 0.30260(13) 0.86084(18) 0.0822(7) Uani
C4B C 0.2974(4) 0.25557(9) 0.7676(2) 0.0764(7) Uani
O2A O 0.2795(2) 0.41814(5) -0.10089(10) 0.0540(3) Uani
O1A O 0.2186(3) 0.34650(5) 0.07065(11) 0.0611(4) Uani
N1A N 0.1810(2) 0.44857(5) 0.25928(10) 0.0319(3) Uani
C1A C 0.2479(3) 0.40297(7) 0.02182(13) 0.0384(3) Uani
C2A C 0.2540(3) 0.46364(7) 0.11769(12) 0.0350(3) Uani
C3A C 0.2434(3) 0.50590(8) 0.35150(15) 0.0471(4) Uani
C4A C -0.0838(3) 0.43300(8) 0.26671(18) 0.0502(4) Uani
H1B H -0.62165 0.35565 0.79184 0.049 Uiso
H21B H -0.39012 0.26898 0.58157 0.043 Uiso
H22B H -0.26395 0.34834 0.62484 0.043 Uiso
H31B H -0.19116 0.34489 0.85181 0.123 Uiso
H32B H -0.22477 0.25511 0.83954 0.123 Uiso
H33B H -0.39499 0.30161 0.96321 0.123 Uiso
H41B H -0.60468 0.20847 0.74946 0.115 Uiso
H42B H 0.15150 0.26326 0.68972 0.115 Uiso
H43B H -0.78066 0.25532 0.86924 0.115 Uiso
H1A H 0.28345 0.40612 0.30183 0.038 Uiso
H21A H 0.44155 0.48437 0.12230 0.042 Uiso
H22A H 0.13284 0.50391 0.07863 0.042 Uiso
H31A H 0.12054 0.54815 0.32650 0.071 Uiso
H32A H 0.43601 0.51995 0.33832 0.071 Uiso
H33A H 0.21588 0.48920 0.45667 0.071 Uiso
H41A H -0.13137 0.39506 0.18948 0.075 Uiso
H42A H -0.18712 0.47956 0.24649 0.075 Uiso
H43A H -0.11926 0.41299 0.36850 0.075 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'
