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_7200626
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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             2008-02-13T10:41:11-00:00
_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                   8.6018(1)
_cell_length_b                   8.7828(1)
_cell_length_c                   22.2584(3)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.052
_cell_measurement_theta_min      2.298
_cell_measurement_wavelength     0.4750
_cell_volume                     1681.58(4)
_computing_cell_refinement       'Bruker AXS APEX2 2006'
_computing_data_collection       'Bruker AXS APEX2, 2006'
_computing_data_reduction        'Bruker AXS APEX2 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      100
_diffrn_detector                 CCD-plate
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -8.4500313e-02
_diffrn_orient_matrix_UB_12      7.6516680e-02
_diffrn_orient_matrix_UB_13      -6.3631958e-03
_diffrn_orient_matrix_UB_21      -4.3222737e-02
_diffrn_orient_matrix_UB_22      -2.4095112e-02
_diffrn_orient_matrix_UB_23      4.0608194e-02
_diffrn_orient_matrix_UB_31      6.7132637e-02
_diffrn_orient_matrix_UB_32      8.0798656e-02
_diffrn_orient_matrix_UB_33      1.8135818e-02
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4750
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            225652
_diffrn_reflns_theta_full        31.75
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         1
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             656.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Structure is centrosymmetric'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.2454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0354
_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         0.0402
_reflns_number_gt                6161
_reflns_number_total             10582
_reflns_threshold_expression     F>3u(F)
_cod_data_source_file            B819157C.txt
_cod_data_source_block           100K
_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               7200626