#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:04:12 +0100 (jue 24 de mar de 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510315.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_4510315
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                 91.958(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.4179(4)
_cell_length_b                   19.8855(12)
_cell_length_c                   9.7869(8)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.05
_cell_volume                     1053.80(13)
_diffrn_ambient_temperature      250(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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9447
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE, Stoe&Cie, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_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                1828
_reflns_number_total             2617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5000183_si_002.cif
_cod_data_source_block           DMG-II-250K_DFT
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510315
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 0.44857(18) 0.35741(5) 0.40264(9) 0.0403(2) Uani
O1B O 0.19358(19) 0.37778(6) 0.57321(10) 0.0490(3) Uani
C1B C 0.3836(2) 0.35458(6) 0.52483(12) 0.0303(3) Uani
N1B N 0.4811(2) 0.31231(5) 0.76210(10) 0.0323(2) Uani
C2B C 0.5703(2) 0.31909(6) 0.62068(12) 0.0300(3) Uani
C3B C 0.6917(3) 0.30511(11) 0.86332(15) 0.0628(5) Uani
C4B C 0.3083(4) 0.25540(8) 0.77223(19) 0.0599(5) Uani
O2A O 0.2787(2) 0.41902(5) -0.10135(9) 0.0428(3) Uani
O1A O 0.2222(2) 0.34666(5) 0.07072(10) 0.0489(3) Uani
N1A N 0.18155(19) 0.44836(5) 0.26010(9) 0.0268(2) Uani
C1A C 0.2487(2) 0.40347(6) 0.02197(12) 0.0317(3) Uani
C2A C 0.2540(2) 0.46423(6) 0.11847(11) 0.0289(3) Uani
C3A C 0.2432(3) 0.50558(7) 0.35345(13) 0.0390(3) Uani
C4A C -0.0850(2) 0.43249(7) 0.26699(15) 0.0410(3) Uani
H1B H -0.61723 0.35644 0.79211 0.039 Uiso
H21B H -0.38573 0.26837 0.58343 0.036 Uiso
H22B H -0.25624 0.34799 0.62393 0.036 Uiso
H31B H -0.18106 0.34753 0.85186 0.094 Uiso
H32B H -0.21302 0.25745 0.84396 0.094 Uiso
H33B H -0.38484 0.30515 0.96576 0.094 Uiso
H41B H -0.58959 0.20876 0.75451 0.090 Uiso
H42B H 0.15890 0.26188 0.69496 0.090 Uiso
H43B H -0.76728 0.25556 0.87458 0.090 Uiso
H1A H 0.28517 0.40567 0.30215 0.032 Uiso
H21A H 0.44232 0.48528 0.12335 0.035 Uiso
H22A H 0.13050 0.50445 0.08016 0.035 Uiso
H31A H 0.12062 0.54802 0.32731 0.059 Uiso
H32A H 0.43758 0.51943 0.34184 0.059 Uiso
H33A H 0.21285 0.48866 0.45831 0.059 Uiso
H41A H -0.13200 0.39428 0.18980 0.061 Uiso
H42A H -0.18916 0.47906 0.24614 0.061 Uiso
H43A H -0.11988 0.41248 0.36900 0.061 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'
