#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:37:39 +0100 (lun 21 de mar de 2016) $
#$Revision: 178818 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107211.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_4107211
loop_
_publ_author_name
'Archna Sharma'
'Igor Reva'
'Rui Fausto'
'Susanne Hesse'
'Zhifeng Xue'
'Martin A. Suhm'
'Susanta K. Nayak'
R.Sathishkumar
'Rumpa Pal'
'Tayur N. Guru Row'
_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       'φ and ω 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/[σ²(Fo²)+(0.0525P)²+0.0973P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 1.1399(2) 0.2500 1.02851(11) 0.0263(4) Uani 1 2 d S
O2 O 0.8339(2) 0.2500 1.21422(12) 0.0281(4) Uani 1 2 d S
C1 C 0.8357(4) 0.2500 0.87267(18) 0.0313(5) Uani 1 2 d S
C3 C 0.7290(3) 0.2500 1.09767(16) 0.0251(5) Uani 1 2 d S
C2 C 0.9235(3) 0.2500 1.00197(16) 0.0214(5) Uani 1 2 d S
H1 H 0.634(3) 0.366(2) 1.0835(14) 0.035(4) Uiso 1 1 d .
H2 H 0.735(5) 0.2500 1.263(2) 0.041(7) Uiso 1 2 d S
H3 H 0.891(4) 0.362(4) 0.8345(19) 0.080(7) Uiso 1 1 d .
H4 H 0.669(6) 0.2500 0.868(3) 0.074(10) Uiso 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0190(7) 0.0301(7) 0.0298(7) 0.000 0.0005(5) 0.000
O2 0.0186(6) 0.0438(8) 0.0218(7) 0.000 0.0022(5) 0.000
C1 0.0354(11) 0.0331(11) 0.0254(10) 0.000 -0.0039(8) 0.000
C3 0.0179(9) 0.0303(10) 0.0271(10) 0.000 -0.0034(7) 0.000
C2 0.0214(9) 0.0167(8) 0.0261(9) 0.000 -0.0018(7) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 O2 H2 110.9(19)
C2 C1 H3 109.7(14)
C2 C1 H4 112(2)
H3 C1 H4 108.5(17)
O2 C3 C2 110.58(15)
O2 C3 H1 112.6(10)
C2 C3 H1 106.3(10)
O1 C2 C3 121.46(16)
O1 C2 C1 122.52(16)
C3 C2 C1 116.02(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C2 1.218(2)
O2 C3 1.403(2)
O2 H2 0.76(3)
C1 C2 1.499(3)
C1 H3 0.89(2)
C1 H4 0.91(3)
C3 C2 1.495(3)
C3 H1 0.919(16)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 C3 C2 O1 0.0
O2 C3 C2 C1 180.0
