#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003636.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_2003636
_publ_section_title
;
Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1335
_journal_page_last               1338
_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           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                62.13(1)
_cell_angle_beta                 68.28(1)
_cell_angle_gamma                76.39(1)
_cell_formula_units_Z            2
_cell_length_a                   7.144(3)
_cell_length_b                   7.641(2)
_cell_length_c                   7.700(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      5.5
_cell_volume                     344.2(3)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1771
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.19
_refine_diff_density_min         0.29
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         813
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0029F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0733
_reflns_number_observed          813
_reflns_number_total             1431
_reflns_observed_criterion       F>4\s(F)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0029F^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)+0.0029F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003636
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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) .9536(3) .8984(3) .3314(3) 0.063(1)
O(2) .7702(3) .9633(3) .0471(3) 0.067(1)
O(3) .4772(3) .6941(3) .6553(3) 0.062(1)
C(1) .8409(6) .4850(5) .8339(5) 0.079(2)
C(2) .7483(5) .6929(5) .7665(4) 0.061(2)
C(3) .6675(4) .7501(4) .5920(4) 0.050(1)
C(4) .7665(4) .8418(4) .3888(4) 0.046(1)
C(5) .6765(4) .8810(4) .2331(4) 0.047(1)
C(6) .4766(4) .8202(4) .3112(5) 0.056(2)
C(7) .3878(4) .7337(5) .5117(5) 0.062(2)
H(1) 1.0354 .9178 .1914 0.080
H(1A) .8901 .4539 .9462 0.080
H(1B) .7414 .3954 .8782 0.080
H(1C) .9511 .4718 .7212 0.080
H(2B) .8228 .7950 .7292 0.080
H(2A) .6319 .7286 .8835 0.080
H(6) .4077 .8351 .2143 0.080
H(7) .2626 .6911 .5702 0.080