Conformation-Changing Aggregation in Hydroxyacetone: A Combined Low-Temperature FTIR, Jet, and Crystallographic Study
Archna Sharma; Igor Reva; Rui Fausto; Susanne Hesse; Zhifeng Xue; Martin A. Suhm; Susanta K. Nayak; R.Sathishkumar; Rumpa Pal; Tayur N. Guru Row; Journal of the American Chemical Society 133 (2011) 20194–20207; doi:10.1021/ja2030646

data_4107211
_publ_contact_author_address
; 
 Department of Chemistry
 University of Coimbra, 
 Coimbra, Rua Larga 3004-535, Portugal
;
_publ_contact_author_email       asharma@qui.uc.pt
_publ_contact_author_fax         '+351 239 852080'
_publ_contact_author_name
; 
 'Archna Sharma'
;
_publ_contact_author_phone       '+351 239 827 703'
_publ_section_title
;
 Conformation-Changing Aggregation in Hydroxyacetone: A Combined
 Low-Temperature FTIR, Jet, and Crystallographic Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20194
_journal_page_last               20207
_journal_paper_doi               10.1021/ja2030646
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C3 H6 O2'
_chemical_formula_sum            'C3 H6 O2'
_chemical_formula_weight         74.08
_chemical_name_common            hydroxyacetone
_chemical_name_systematic
;

1-hydroxypropan-2-one

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.465(2)
_cell_length_b                   6.410(3)
_cell_length_c                   10.984(5)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      0.98
_cell_volume                     384.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2239
_diffrn_reflns_reduction_process
;

;
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 1996)'
_exptl_crystal_colour            ' colorless'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       Cyliderical
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                357
_reflns_number_total             410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja2030646_si_001.cif
_cod_data_source_block           as1_m
_cod_original_cell_volume        384.7(3)
_cod_database_code               4107211