Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.
Minkov, Vasily S.; Boldyreva, Elena V.; The journal of physical chemistry. B 118 (2014) 8513–8523; doi:10.1021/jp503154x

data_1516805
_publ_section_title
;
 Contribution of Weak S-H&#x00B7;&#x00B7;&#x00B7;O Hydrogen Bonds to the
 Side Chain Motions in d,l-Homocysteine on Cooling.
;
_journal_issue                   29
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              8513
_journal_page_last               8523
_journal_paper_doi               10.1021/jp503154x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N O2 S'
_chemical_formula_sum            'C4 H9 N O2 S'
_chemical_formula_weight         135.19
_chemical_name_common            DL-homocysteine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.992(8)
_cell_angle_beta                 91.237(8)
_cell_angle_gamma                107.058(8)
_cell_formula_units_Z            2
_cell_length_a                   5.1788(5)
_cell_length_b                   5.4990(5)
_cell_length_c                   11.3501(11)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.85
_cell_volume                     299.77(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3809
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1415
_reflns_number_total             1612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp503154x_si_001.cif
_cod_data_source_block           DL-homocysteine-195K
_cod_depositor_comments
'Adding full bibliography for 1516800--1516810.cif.'
_cod_database_code               1516805