#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:08:28 +0200 (vie 13 de oct de 2017) $
#$Revision: 201955 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008187
loop_
_publ_author_name
'Boese, Roland'
'Bläser, Dieter'
'Latz, Rüdiger'
'Bäumen, Anja'
_publ_section_title
;
 Acetic acid at 40K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900001
_journal_paper_doi               10.1107/S0108270199099862
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C2 H4 O2'
_chemical_formula_sum            'C2 H4 O2'
_chemical_formula_weight         60.05
_chemical_melting_point          289.75
_chemical_name_common            'Acetic acid'
_chemical_name_systematic
;
 Ethanoic acid
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.151(3)
_cell_length_b                   3.9230(10)
_cell_length_c                   5.7620(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    40(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     297.27(11)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens 1987)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      40(2)
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            649
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             128
_exptl_crystal_size_max          3.00
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         649
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0755P)²+0.0047P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                620
_reflns_number_total             649
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0082.cif
_cod_data_source_block           qa0082
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.0047P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.0047P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.37352(7) 0.8885(2) 0.00000(19) 0.0209(3) Uani d . 1 . . O
H1 0.323(2) 0.941(6) -0.079(5) 0.043(7) Uiso d . 1 . . H
O2 0.24694(7) 0.6109(2) 0.1702(2) 0.0204(3) Uani d . 1 . . O
C1 0.33529(9) 0.7020(3) 0.1697(2) 0.0160(3) Uani d . 1 . . C
C2 0.41068(10) 0.6160(3) 0.3537(2) 0.0190(3) Uani d . 1 . . C
H2A 0.377(2) 0.503(8) 0.482(6) 0.045(6) Uiso d . 1 . . H
H2B 0.465(2) 0.502(8) 0.298(6) 0.058(7) Uiso d . 1 . . H
H2C 0.4420(19) 0.823(5) 0.421(4) 0.038(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0185(4) 0.0283(5) 0.0160(5) -0.0010(4) 0.0004(4) 0.0090(4)
O2 0.0205(5) 0.0272(5) 0.0137(5) -0.0029(3) -0.0018(4) 0.0044(6)
C1 0.0209(5) 0.0162(5) 0.0109(5) 0.0012(4) 0.0006(5) 0.0016(6)
C2 0.0195(5) 0.0233(6) 0.0142(6) 0.0000(5) -0.0032(6) 0.0033(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O1 H1 104(2)
O2 C1 O1 121.90(13)
O2 C1 C2 124.59(12)
O1 C1 C2 113.51(11)
C1 C2 H2A 109.8(17)
C1 C2 H2B 113(2)
H2A C2 H2B 114(3)
C1 C2 H2C 111.7(13)
H2A C2 H2C 106(2)
H2B C2 H2C 102(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.3208(16) ?
O1 H1 . 0.83(3) ?
O2 C1 . 1.2156(16) ?
C1 C2 . 1.4903(18) ?
C2 H2A . 0.97(3) ?
C2 H2B . 0.91(3) ?
C2 H2C . 0.99(2) ?
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
H1 O1 C1 C2 -172.2(18)
H1 O1 C1 O2 8.2(19)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 171
