#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310115.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_2310115
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_moiety         'C2 H2 O4, 2(H2 O1)'
_chemical_formula_sum            'C2 H6 O6'
_chemical_formula_weight         126.07
_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                90.00
_cell_angle_beta                 103.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0910(3)
_cell_length_b                   3.4928(2)
_cell_length_c                   11.8372(6)
_cell_measurement_temperature    100(1)
_cell_volume                     244.46(2)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device
;
Bruker AXS Kappa APEX II Ultra diffractometer
;
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.01692
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24573
_diffrn_reflns_theta_full        54.82
_diffrn_reflns_theta_max         54.818
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Absorption correction done by SORTAV
 Blessing, R. H.: (1995) Acta Cryst. A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.208
_refine_diff_density_max         +0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[σ²(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0228
_reflns_number_gt                2588
_reflns_number_total             3051
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            pc5031sup3.cif
_cod_data_source_block           oxa03
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2310115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_calc_flag
O O1 0.43481(4) 0.44404(8) 0.34987(2) 0.01308(8) Uani 1 d
O O2 0.24238(4) 0.74272(7) 0.46369(2) 0.01286(8) Uani 1 d
C C1 0.40314(2) 0.55877(4) 0.44801(1) 0.00955(6) Uani 1 d
H H1 0.304(2) 0.520(6) 0.2750(8) 0.02254 Uani 1 d
O O3 0.13002(3) 0.63125(7) 0.17856(2) 0.01271(7) Uani 1 d
H H2 0.193(2) 0.706(6) 0.1137(7) 0.02827 Uani 1 d
H H3 0.023(2) 0.433(3) 0.144(2) 0.02800 Uani 1 d
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 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
H H 0.0000 0.0000 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
O O 0.0106 0.0060 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 O2 126.89(2)
C1 O1 H1 115.1(9)
H2 O3 H3 102(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2866(3)
O1 H1 1.074(1)
O2 C1 1.2220(3)
O3 H3 0.970(1)
O3 H2 0.974(1)
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
O2 C1 O1 H1 -0.37(77)
