#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003635.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_2003635
loop_
_publ_author_name
'Brown, S. D.'
'Burgess, J.'
'Fawcett, J.'
'Parsons, S. A.'
'Russell, D. R.'
'Waltham, E.'
_publ_section_title
;
 Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1338
_journal_paper_doi               10.1107/S010827019401423X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C7 H8 O3'
_chemical_formula_weight         140.1
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   20.828(3)
_cell_length_b                   20.828(3)
_cell_length_c                   7.832(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      5.4
_cell_volume                     2942.4(10)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5053
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1024
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0013F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1024
_reflns_number_total             1425
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            as1151.cif
_cod_data_source_block           as1151b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0013F^2^]' 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^(F)+0.0013F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2942.0(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2003635
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,y-x,-z
x-y,x,-z
-x,-y,-z
-y,-y+x,z
-x+y,-x,z
2/3+x,1/3+y,1/3+z
2/3+y,1/3+y-x,1/3-z
2/3+x-y,1/3+x,1/3-z
2/3-x,1/3-y,1/3-z
2/3-y,1/3-y+x,1/3+z
2/3-x+y,1/3-x,1/3+z
1/3+x,2/3+y,2/3+z
1/3+y,2/3+y-x,2/3-z
1/3+x-y,2/3+x,2/3-z
1/3-x,2/3-y,2/3-z
1/3-y,2/3-y+x,2/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .4739(1) .1203(1) .0639(2) 0.047(1)
O(2) .3898(1) -.0075(1) .2488(2) 0.048(1)
O(3) .6074(1) .0683(1) .1774(2) 0.045(1)
C(1) .6825(1) .2319(1) .1286(3) 0.061(1)
C(2) .6284(1) .1708(1) .0123(3) 0.046(1)
C(3) .5750(1) .1045(1) .1074(2) 0.036(1)
C(4) .5026(1) .0805(1) .1311(2) 0.033(1)
C(5) .4564(1) .0147(1) .2275(2) 0.034(1)
C(6) .4947(1) -.0206(1) .2947(3) 0.040(1)
C(7) .5663(1) .0070(1) .2687(3) 0.045(1)
H(1) .4269 .0950 .0445 0.080
H(1A) .7165 .2744 .0630 0.080
H(1B) .6555 .2457 .2054 0.080
H(1C) .7096 .2140 .1929 0.080
H(2B) .6555 .1576 -.0656 0.080
H(2A) .6019 .1890 -.0532 0.080
H(6) .4675 -.0651 .3606 0.080
H(7) .5902 -.0179 .3176 0.080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) O(3) C(7) 119.3(2)
C(1) C(2) C(3) 112.4(2)
O(3) C(3) C(2) 112.0(2)
O(3) C(3) C(4) 121.1(2)
C(2) C(3) C(4) 126.9(2)
O(1) C(4) C(3) 118.5(2)
O(1) C(4) C(5) 120.2(2)
C(3) C(4) C(5) 121.3(2)
O(2) C(5) C(4) 121.3(2)
O(2) C(5) C(6) 124.7(2)
C(4) C(5) C(6) 114.0(2)
C(5) C(6) C(7) 121.3(2)
O(3) C(7) C(6) 123.1(2)
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
O(1) C(4) . 1.347(3) yes
O(2) C(5) . 1.235(2) yes
O(3) C(3) . 1.355(3) yes
O(3) C(7) . 1.334(2) yes
C(1) C(2) . 1.511(3) yes
C(2) C(3) . 1.471(2) yes
C(3) C(4) . 1.344(3) yes
C(4) C(5) . 1.434(2) yes
C(5) C(6) . 1.428(3) yes
C(6) C(7) . 1.318(3) yes
O(1) O(2) 17_544 2.6760(10) yes
