#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310122.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_2310122
loop_
_publ_author_name
'Kamiński, Radosław'
'Domagała, Sławomir'
'Jarzembska, Katarzyna N.'
'Hoser, Anna A.'
'Sanjuan-Szklarz, W. Fabiola'
'Gutmann, Matthias J.'
'Makal, Anna'
'Malińska, Maura'
'Bak, Joanna M.'
'Woźniak, Krzysztof'
_publ_section_title
;
 Statistical analysis of multipole-model-derived structural parameters and
 charge-density properties from high-resolution X-ray diffraction
 experiments
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              72
_journal_page_last               91
_journal_paper_doi               10.1107/S2053273313028313
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C2 H6 O6'
_chemical_formula_weight         63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.118(2)
_cell_length_b                   3.5042(2)
_cell_length_c                   11.883(4)
_cell_measurement_temperature    100(1)
_cell_volume                     247.26(12)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.81
_diffrn_measured_fraction_theta_max 0.07
_diffrn_measurement_device       '1-cirle goniometer'
_diffrn_measurement_device_type  '11 neutro detectors'
_diffrn_measurement_method       π-scans
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS neutro spallation source'
_diffrn_radiation_type           Mo-K\a
_diffrn_reflns_av_sigmaI/netI    0.2077
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2630
_diffrn_reflns_theta_full        13.99
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.168
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6926
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             132
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_refine_diff_density_max         4.42
_refine_diff_density_min         -4.76
_refine_ls_extinction_coef       2.36(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1583
_reflns_number_total             2630
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            pc5031sup14.cif
_cod_data_source_block           sxd1
_cod_original_cell_volume        247.27(12)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C1 H3 O3'
_cod_database_code               2310122
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
O1 O 0.4350(2) 0.4438(7) 0.34995(11) Uani 0.0110(5) 4 1 d
O2 O 0.2420(2) 0.7414(7) 0.46353(12) Uani 0.0111(5) 4 1 d
C1 C 0.40331(19) 0.5597(5) 0.44821(10) Uani 0.0078(4) 4 1 d
H1 H 0.3009(4) 0.5202(12) 0.2772(2) Uani 0.0213(11) 4 1 d
O3 O 0.1300(2) 0.6319(6) 0.17874(12) Uani 0.0109(6) 4 1 d
H2 H 0.1914(5) 0.6978(13) 0.1130(2) Uani 0.0274(12) 4 1 d
H3 H 0.0076(4) 0.4549(13) 0.1495(3) Uani 0.0271(11) 4 1 d
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
H -3.739 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
C1 O1 H1 . 113.4(2)
O1 C1 O2 . 126.75(12)
O1 C1 C1 3_666 112.42(13)
O2 C1 C1 3_666 120.82(12)
H2 O3 H3 . 106.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C1 . 1.295(2)
O1 H1 . 1.072(3)
O2 C1 . 1.224(2)
C1 C1 3_666 1.5457(19)
O3 H2 . 0.972(3)
O3 H3 . 0.970(3)
