Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation
Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben; Physical Chemistry Chemical Physics 11 (2009) 2601–2609; doi:10.1039/b819157c

data_7200622
_publ_section_title
;
 Temperature dependence of rotational disorder in a non-standard amino
 acid from X-ray crystallography and molecular dynamics simulation
;
_journal_issue                   15
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              2601
_journal_page_last               2609
_journal_paper_doi               10.1039/b819157c
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_compound_source        'Sigma Aldrich'
_chemical_formula_moiety         'C5 H12 N O2, Cl'
_chemical_formula_sum            'C5 H12 Cl N O2'
_chemical_formula_weight         153.61
_chemical_name_common            'O-methyl-2-aminoisobutyric acid hydrochloride'
_chemical_name_systematic        'O-methyl-2-aminoisobutyric acid hydrochloride'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2008-02-13T13:31:42-00:00
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.553(2)
_cell_length_b                   8.713(3)
_cell_length_c                   22.141(2)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    30
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_measurement_wavelength     0.5166
_cell_volume                     1650.0(7)
_computing_cell_refinement       'XDS (Kabsch, 2006)'
_computing_data_reduction        'XDS (Kabsch, 2006'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      10
_diffrn_detector                 CCD-plate
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type
;
Huber 4-circle diffractometer (vertical diffraction geometry)
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.5166
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26274
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             656.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Structure is centrosymmetric'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                2977
_reflns_number_total             4257
_reflns_threshold_expression     F>3u(F)
_cod_data_source_file            B819157C.txt
_cod_data_source_block           10K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7200622