#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300042.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_2300042
loop_
_publ_author_name
'Dawson, Alice'
'Allan, David R.'
'Parsons, Simon'
'Ruf, Michael'
_publ_section_title
;
 Use of a CCD diffractometer in crystal structure determinations at
 high pressure
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              410
_journal_page_last               416
_journal_paper_doi               10.1107/S0021889804007149
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         ' C2 H4 O2 '
_chemical_formula_sum            'C2 H4 O2'
_chemical_formula_weight         60.05
_chemical_name_systematic
;
acetic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 93.177(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9447(6)
_cell_length_b                   13.028(2)
_cell_length_c                   5.6407(9)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     289.44(8)
_computing_cell_refinement
;
 SAINT (Siemens ,1995)
;
_computing_data_collection
;
 SMART (Siemens, 1993)
;
_computing_data_reduction
;
 SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
 XP
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
 SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.707
_diffrn_measured_fraction_theta_max 0.610
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2385
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        17.544
_diffrn_reflns_theta_max         23.084
_diffrn_reflns_theta_min         3.942
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   'empirical, analytical and multi-scan'
_exptl_absorpt_process_details
;
 SHADE (Parsons, 2004)
 SADABS (Siemens, 1996)
 Data from Sadabs given below.
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0384
_refine_ls_hydrogen_treatment    'restrained refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         249
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000935
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method = SHELXL 97 (Sheldrick, 1997)
 W = 1. / [Sigma²(Fo²)+(0.0428p)²+ 0.0675p]
 where p=0.333*max(Fo²,0) + 0.667*Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                189
_reflns_number_total             251
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            he5280.cif
_cod_data_source_block           he5280
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C2 H4 O2 '
_cod_database_code               2300042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.4025(6) 0.37335(15) 0.4339(4) 0.0563 Uani 1.0000 . . O
C1 0.2243(8) 0.3357(3) 0.6031(6) 0.0421 Uani 1.0000 . . C
O2 0.1455(5) 0.24643(18) 0.6091(4) 0.0538 Uani 1.0000 . . O
C2 0.1409(8) 0.4134(2) 0.7850(6) 0.0526 Uani 1.0000 . . C
H1 0.449(9) 0.3271(10) 0.345(5) 0.088(6) Uiso 1.0000 . . H
H21 -0.014(4) 0.4574(11) 0.7219(17) 0.088(6) Uiso 1.0000 . . H
H22 0.329(2) 0.4477(13) 0.832(3) 0.088(6) Uiso 1.0000 . . H
H23 0.057(6) 0.3816(5) 0.910(2) 0.088(6) Uiso 1.0000 . . 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 0.0780(17) 0.0409(18) 0.053(2) -0.0057(11) 0.0286(16) -0.0025(10)
C1 0.046(2) 0.036(3) 0.045(3) 0.0015(15) 0.007(2) 0.0021(14)
O2 0.0735(18) 0.043(2) 0.047(3) -0.0065(11) 0.0203(18) -0.0034(10)
C2 0.059(3) 0.049(3) 0.052(4) 0.0041(14) 0.014(3) -0.0063(14)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C   ' 0.0033 0.0016 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 108.7(9) no
O1 C1 O2 122.1(3) yes
O1 C1 C2 113.2(3) yes
O2 C1 C2 124.7(3) yes
C1 C2 H21 109.45(6) no
C1 C2 H22 109.45(6) no
H21 C2 H22 109.49(6) no
C1 C2 H23 109.45(6) no
H21 C2 H23 109.49(6) no
H22 C2 H23 109.49(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.312(3) yes
O1 H1 . . 0.812(9) no
C1 O2 . . 1.205(3) yes
C1 C2 . . 1.491(4) yes
C2 H21 . . 0.896(7) no
C2 H22 . . 0.895(7) no
C2 H23 . . 0.898(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 171
