#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/01/2310124.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_2310124
loop_
_publ_author_name
'Kami\'nski, Rados\/law'
'Domaga\/la, S\/lawomir'
'Jarzembska, Katarzyna N.'
'Hoser, Anna A.'
'Sanjuan-Szklarz, W. Fabiola'
'Gutmann, Matthias J.'
'Makal, Anna'
'Mali\'nska, Maura'
'Bak, Joanna M.'
'Wo\'zniak, 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                 103.930(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0889(2)
_cell_length_b                   3.4870(1)
_cell_length_c                   11.8299(3)
_cell_measurement_temperature    100(1)
_cell_volume                     243.786(12)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device
;
Bruker AXS Kappa APEX II Ultra diffractometer
;
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       \w-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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.02145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12130
_diffrn_reflns_theta_full        42.42
_diffrn_reflns_theta_max         54.796
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.967
_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    1.718
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.178
_refine_diff_density_max         +0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0150
_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/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0190
_refine_ls_wR_factor_ref         0.0190
_reflns_number_gt                2205
_reflns_number_total             2791
_reflns_threshold_expression     I>3\s(I)
_iucr_refine_instructions_details
;
 Multipole refinement with MOPRO program
;
_cod_data_source_file            pc5031sup4.cif
_cod_data_source_block           oxa04
_cod_original_cell_volume        243.79(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2310124
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 0.43485(4) 0.4444(1) 0.34984(2) 0.0124(1) Uani 1 d
O O2 0.24232(4) 0.7430(1) 0.46371(2) 0.0122(1) Uani 1 d
C C1 0.40313(3) 0.55894(6) 0.44798(1) 0.00913(9) Uani 1 d
H H1 0.307(2) 0.515(5) 0.2729(6) 0.02121 Uani 1 d
O O3 0.13001(4) 0.63178(10) 0.17854(2) 0.0121(1) Uani 1 d
H H2 0.187(2) 0.674(7) 0.1093(5) 0.02651 Uani 1 d
H H3 0.024(1) 0.424(2) 0.151(2) 0.02626 Uani 1 d
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 0.01174(8) 0.0180(1) 0.00703(7) 0.00417(7) 0.00138(6) -0.00066(7)
O2 0.01029(7) 0.0169(1) 0.00885(7) 0.00490(7) 0.00122(5) -0.00065(8)
C1 0.00853(6) 0.01126(9) 0.00730(6) 0.00159(4) 0.00132(4) -0.00017(5)
H1 0.0196 0.0247 0.0191 0.0017 0.0042 0.0001
O3 0.00997(7) 0.0171(1) 0.00852(7) -0.00172(6) 0.00071(5) 0.00102(7)
H2 0.0236 0.0374 0.0196 -0.0034 0.0073 0.0033
H3 0.0201 0.0280 0.0302 -0.0063 0.0050 -0.0019
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 126.93(3)
C1 O1 H1 117.3(7)
H2 O3 H3 100(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2856(3)
O1 H1 1.074(1)
O2 C1 1.2219(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 -0.30(65)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-13 0 6 39.729 35.584 5.977 o
-13 0 8 3.816 3.549 0.268 o
-13 0 14 1.781 1.434 0.372 o
-13 1 1 2.998 2.514 0.464 o
-13 1 2 16.554 16.082 0.705 o
-13 1 4 1.391 1.306 0.202 o
-13 1 5 11.405 11.635 1.269 o
-13 1 8 4.421 4.543 0.515 o
-13 1 10 3.882 3.844 0.302 o
-13 1 12 3.793 3.635 0.364 o
-13 1 13 0.657 0.528 0.174 o
-13 1 15 1.793 1.893 0.404 o
-13 2 1 4.767 4.745 0.654 o
-13 2 3 1.284 1.423 0.208 o
-13 2 4 0.973 0.926 0.195 o
-13 2 5 1.382 1.614 0.471 o
-13 2 8 2.714 2.816 0.453 o
-13 2 9 1.674 1.655 0.539 o
-13 2 10 4.766 5.355 0.572 o
-13 2 12 1.269 1.237 0.225 o
-13 2 13 0.923 0.975 0.179 o
-12 0 2 9.811 10.041 0.957 o
-12 0 4 47.278 51.105 1.540 o
-12 0 6 4.937 6.168 0.411 o
-12 0 10 2.790 2.254 0.437 o
-12 0 12 9.507 9.694 0.699 o
-12 0 14 6.195 6.705 0.634 o
-12 0 16 20.852 20.314 0.919 o
-12 1 1 2.037 2.125 0.249 o
-12 1 2 1.141 1.120 0.147 o
-12 1 5 21.500 20.421 0.635 o
-12 1 6 4.931 4.672 0.616 o
-12 1 7 1.644 1.522 0.189 o
-12 1 8 13.557 13.039 0.425 o
-12 1 9 13.084 12.369 0.415 o
-12 1 10 3.231 3.001 0.216 o
-12 1 11 1.157 1.211 0.165 o
-12 1 12 7.801 7.631 0.366 o
-12 1 13 0.867 0.903 0.160 o
-12 1 15 15.511 15.743 0.542 o
-12 1 16 1.948 2.016 0.306 o
-12 2 1 14.500 13.945 0.561 o
-12 2 2 6.091 5.997 0.311 o
-12 2 5 8.895 8.302 0.525 o
-12 2 7 3.889 4.000 0.304 o
-12 2 8 5.171 4.769 0.283 o
-12 2 9 4.697 5.113 0.312 o
-12 2 11 9.544 9.510 0.431 o
-12 2 12 1.322 1.489 0.184 o
-12 2 13 5.988 5.645 0.322 o
-12 3 1 1.804 1.781 0.293 o
-12 3 3 3.646 3.479 0.288 o
-12 3 6 0.981 0.927 0.146 o
-12 3 7 1.356 1.045 0.171 o
-12 3 11 1.835 1.436 0.223 o
-12 3 14 4.416 4.488 0.253 o
-12 4 3 2.238 1.410 0.312 o
-12 4 4 1.743 1.579 0.217 o
-12 4 5 2.425 1.920 0.217 o
-12 4 6 6.526 6.050 0.400 o
-11 0 2 4.223 3.819 0.805 o
-11 0 4 10.516 10.814 0.554 o
-11 0 6 0.669 0.611 0.142 o
-11 0 8 95.640 93.754 2.356 o
-11 0 10 8.721 8.576 0.692 o
-11 0 12 2.855 2.537 0.631 o
-11 0 14 38.029 38.494 1.270 o
-11 0 18 13.731 15.119 0.836 o
-11 0 20 2.336 1.846 0.424 o
-11 1 2 6.525 7.047 0.324 o
-11 1 3 14.539 14.334 0.538 o
-11 1 4 39.465 38.349 0.962 o
-11 1 5 2.349 2.138 0.188 o
-11 1 6 0.238 0.373 0.105 o
-11 1 7 1.624 1.823 0.160 o
-11 1 8 1.554 1.523 0.179 o
-11 1 9 6.804 6.912 0.269 o
-11 1 10 4.238 3.719 0.290 o
-11 1 11 4.409 4.199 0.239 o
-11 1 12 14.953 14.932 0.438 o
-11 1 13 0.401 0.393 0.131 o
-11 1 14 6.968 7.176 0.456 o
-11 1 15 6.665 7.088 0.330 o
-11 1 16 2.789 2.727 0.242 o
-11 1 18 10.890 11.647 0.462 o
-11 1 19 12.773 13.285 0.492 o
-11 1 20 0.546 0.774 0.191 o
-11 2 1 2.987 3.189 0.226 o
-11 2 3 1.407 1.553 0.180 o
-11 2 4 11.933 12.266 0.408 o
-11 2 5 2.076 1.705 0.196 o
-11 2 6 6.744 6.348 0.311 o
-11 2 7 8.652 8.525 0.356 o
-11 2 10 1.207 1.369 0.154 o
-11 2 11 2.287 2.422 0.164 o
-11 2 12 3.007 3.097 0.184 o
-11 2 13 0.610 0.699 0.133 o
-11 2 14 1.396 1.459 0.150 o
-11 2 15 11.208 10.771 0.387 o
-11 2 17 0.903 1.085 0.172 o
-11 2 18 2.705 2.578 0.208 o
-11 3 1 0.988 0.891 0.143 o
-11 3 2 3.438 3.321 0.270 o
-11 3 3 0.447 0.423 0.140 o
-11 3 4 4.761 5.009 0.284 o
-11 3 5 7.347 7.196 0.306 o
-11 3 6 3.506 2.991 0.328 o
-11 3 7 3.898 4.183 0.269 o
-11 3 9 1.643 1.402 0.195 o
-11 3 10 13.264 13.524 0.743 o
-11 3 11 4.485 4.512 0.282 o
-11 3 12 1.300 1.228 0.150 o
-11 3 13 2.878 2.648 0.313 o
-11 3 14 0.433 0.469 0.152 o
-11 3 16 4.346 4.385 0.254 o
-11 3 17 5.058 4.858 0.400 o
-11 4 1 1.530 1.458 0.205 o
-11 4 2 3.165 3.394 0.264 o
-11 4 3 6.385 6.227 0.893 o
-11 4 6 7.395 7.322 0.338 o
-11 4 9 2.908 2.745 0.502 o
-11 4 10 4.385 4.311 0.458 o
-11 4 12 3.672 3.499 0.295 o
-11 4 13 6.661 6.677 0.848 o
-10 0 4 9.102 8.598 0.454 o
-10 0 6 13.286 13.572 0.596 o
-10 0 8 19.162 19.266 0.521 o
-10 0 10 12.736 13.127 0.582 o
-10 0 12 12.751 12.574 0.417 o
-10 0 14 0.866 0.786 0.161 o
-10 0 16 3.340 2.767 0.271 o
-10 0 18 69.410 69.154 3.196 o
-10 0 20 1.939 2.516 0.471 o
-10 1 1 3.907 4.206 0.179 o
-10 1 2 0.618 0.541 0.098 o
-10 1 3 2.476 2.839 0.157 o
-10 1 4 0.842 0.939 0.111 o
-10 1 5 10.577 10.522 0.330 o
-10 1 7 50.414 50.226 1.183 o
-10 1 8 21.177 21.477 0.544 o
-10 1 9 10.490 10.532 0.316 o
-10 1 10 6.884 7.040 0.317 o
-10 1 11 2.162 2.051 0.130 o
-10 1 12 4.304 4.022 0.221 o
-10 1 13 12.248 12.195 0.455 o
-10 1 14 19.557 19.148 0.746 o
-10 1 16 1.019 0.974 0.152 o
-10 1 17 16.398 16.190 0.684 o
-10 1 18 2.561 2.690 0.466 o
-10 1 19 1.986 2.293 0.363 o
-10 1 22 13.278 12.923 0.730 o
-10 2 1 0.613 0.685 0.101 o
-10 2 2 11.424 11.825 0.357 o
-10 2 3 51.968 52.236 1.251 o
-10 2 4 30.917 30.019 0.854 o
-10 2 7 1.372 1.414 0.142 o
-10 2 8 9.879 9.749 0.303 o
-10 2 9 14.902 14.753 0.409 o
-10 2 10 0.792 0.693 0.116 o
-10 2 11 12.740 12.919 0.398 o
-10 2 12 5.116 5.014 0.219 o
-10 2 13 11.982 12.079 0.497 o
-10 2 14 15.155 15.503 0.498 o
-10 2 17 4.146 4.159 0.265 o
-10 2 18 0.637 0.662 0.177 o
-10 3 1 2.609 2.746 0.161 o
-10 3 2 8.614 8.731 0.331 o
-10 3 3 3.630 3.563 0.192 o
-10 3 4 11.072 11.214 0.359 o
-10 3 6 11.513 11.533 0.689 o
-10 3 8 6.545 6.647 0.369 o
-10 3 9 1.186 1.059 0.153 o
-10 3 10 8.748 7.978 0.849 o
-10 3 14 8.588 8.237 1.050 o
-10 3 15 2.986 3.091 0.254 o
-10 3 17 1.691 1.167 0.389 o
-10 4 2 12.050 12.773 0.512 o
-10 4 3 7.094 7.507 0.316 o
-10 4 5 1.141 1.026 0.155 o
-10 4 6 3.782 4.066 0.278 o
-10 4 8 3.789 3.821 0.256 o
-10 4 9 3.287 3.488 0.306 o
-10 4 10 7.767 6.937 0.572 o
-10 4 16 11.961 11.496 0.660 o
-10 4 17 0.914 1.084 0.352 o
-10 5 2 7.789 7.652 0.540 o
-10 5 4 2.674 2.405 0.347 o
-10 5 5 2.972 2.762 0.609 o
-10 5 6 7.037 7.143 0.365 o
-10 5 10 0.758 0.812 0.227 o
-10 5 12 16.732 18.056 1.026 o
-9 0 2 4.433 4.622 0.209 o
-9 0 4 60.787 59.306 1.421 o
-9 0 6 26.200 25.452 0.639 o
-9 0 8 4.509 4.473 0.199 o
-9 0 10 55.750 56.962 1.350 o
-9 0 14 2.061 2.057 0.212 o
-9 0 16 23.134 23.521 0.654 o
-9 0 22 7.815 7.518 0.618 o
-9 1 1 0.439 0.440 0.090 o
-9 1 2 1.459 1.431 0.113 o
-9 1 4 11.419 11.169 0.326 o
-9 1 5 3.065 3.130 0.143 o
-9 1 6 23.898 23.712 0.696 o
-9 1 7 18.414 18.296 0.511 o
-9 1 8 5.204 5.234 0.188 o
-9 1 9 18.520 18.519 0.468 o
-9 1 10 1.295 1.210 0.102 o
-9 1 11 7.152 7.600 0.255 o
-9 1 14 14.996 15.538 0.448 o
-9 1 15 0.639 0.535 0.117 o
-9 1 16 2.814 2.807 0.203 o
-9 1 17 39.086 38.485 0.950 o
-9 1 18 7.361 7.438 0.428 o
-9 1 19 2.854 2.827 0.195 o
-9 1 20 4.975 4.656 0.391 o
-9 1 21 7.792 7.909 0.665 o
-9 1 23 2.575 2.485 0.324 o
-9 2 1 5.330 5.323 0.187 o
-9 2 3 0.807 0.649 0.099 o
-9 2 4 0.349 0.399 0.093 o
-9 2 5 6.665 6.912 0.266 o
-9 2 6 36.049 37.091 0.945 o
-9 2 7 9.976 10.050 0.297 o
-9 2 8 59.176 58.413 1.413 o
-9 2 9 1.271 1.278 0.140 o
-9 2 10 5.898 5.756 0.221 o
-9 2 12 3.297 3.281 0.167 o
-9 2 13 33.503 33.013 1.001 o
-9 2 14 5.330 5.413 0.208 o
-9 2 15 0.550 0.591 0.136 o
-9 2 16 10.147 9.387 0.542 o
-9 2 17 8.723 8.717 0.540 o
-9 2 18 16.160 15.592 0.559 o
-9 2 19 4.568 4.168 0.672 o
-9 2 21 8.091 8.052 0.380 o
-9 2 22 3.148 3.378 0.306 o
-9 2 23 8.484 9.177 0.638 o
-9 3 1 3.596 3.655 0.226 o
-9 3 2 90.901 90.716 2.101 o
-9 3 3 12.873 13.719 0.449 o
-9 3 4 22.561 22.565 0.618 o
-9 3 6 0.997 1.048 0.126 o
-9 3 7 21.777 22.120 0.811 o
-9 3 8 7.497 7.824 0.413 o
-9 3 9 1.574 1.758 0.154 o
-9 3 10 5.346 5.197 0.213 o
-9 3 11 0.951 1.183 0.123 o
-9 3 12 44.405 43.871 1.182 o
-9 3 13 7.067 7.209 0.302 o
-9 3 14 6.550 6.525 0.363 o
-9 3 15 2.792 2.946 0.243 o
-9 3 16 3.456 3.215 0.238 o
-9 3 18 3.277 3.436 0.292 o
-9 4 1 12.150 12.790 0.400 o
-9 4 2 3.640 3.750 0.267 o
-9 4 3 22.682 23.100 0.604 o
-9 4 4 0.345 0.409 0.132 o
-9 4 6 8.846 9.299 0.387 o
-9 4 7 0.797 0.643 0.161 o
-9 4 8 4.609 4.533 0.306 o
-9 4 9 1.887 1.991 0.222 o
-9 4 11 6.467 6.598 0.974 o
-9 4 12 7.231 6.647 0.595 o
-9 4 13 7.982 8.266 0.650 o
-9 5 1 1.625 1.536 0.159 o
-9 5 6 0.966 0.793 0.163 o
-9 5 8 0.726 0.688 0.170 o
-9 5 9 3.720 3.950 0.332 o
-9 6 1 1.766 2.031 0.227 o
-9 6 3 4.662 4.626 0.318 o
-9 6 5 3.924 3.871 0.283 o
-8 0 2 4.063 3.878 0.336 o
-8 0 4 4.826 4.314 0.180 o
-8 0 8 51.804 51.048 1.230 o
-8 0 10 7.319 7.267 0.262 o
-8 0 12 3.208 3.256 0.186 o
-8 0 14 46.862 47.345 1.610 o
-8 0 16 12.859 12.436 0.500 o
-8 0 18 2.410 2.228 0.166 o
-8 0 20 45.861 44.614 1.651 o
-8 1 1 31.227 30.065 0.797 o
-8 1 3 19.913 19.592 0.557 o
-8 1 4 30.832 30.274 0.764 o
-8 1 5 24.213 24.122 0.621 o
-8 1 6 1.846 2.041 0.109 o
-8 1 7 58.765 58.504 1.336 o
-8 1 8 6.271 6.402 0.205 o
-8 1 9 14.015 14.017 0.381 o
-8 1 10 38.092 38.203 0.890 o
-8 1 11 1.780 1.910 0.112 o
-8 1 12 1.883 1.809 0.118 o
-8 1 14 0.577 0.552 0.111 o
-8 1 15 16.956 16.797 0.492 o
-8 1 16 9.257 9.472 0.282 o
-8 1 17 7.554 7.560 0.254 o
-8 1 18 11.394 11.869 0.391 o
-8 1 20 1.196 1.031 0.204 o
-8 1 21 4.550 4.071 0.344 o
-8 1 23 1.063 0.917 0.194 o
-8 1 24 10.558 10.890 0.698 o
-8 2 1 43.357 42.880 1.074 o
-8 2 2 17.762 17.946 0.448 o
-8 2 3 7.462 7.297 0.320 o
-8 2 4 16.476 15.881 0.414 o
-8 2 5 35.473 35.512 0.849 o
-8 2 6 61.084 59.631 1.362 o
-8 2 7 7.056 7.198 0.230 o
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