Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
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; Acta Crystallographica Section A 70 (2014) 72–91; doi:10.1107/S2053273313028313

data_2310119
_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                 103.883(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0893(2)
_cell_length_b                   3.4965(1)
_cell_length_c                   11.8311(4)
_cell_measurement_temperature    100(1)
_cell_volume                     244.540(14)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.02713
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27377
_diffrn_reflns_theta_full        55.08
_diffrn_reflns_theta_max         55.960
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.979
_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    1.712
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.093
_refine_diff_density_max         +0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_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          0.0217
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                1998
_reflns_number_total             3167
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pc5031sup2.cif
_cod_data_source_block           oxa02
_cod_original_cell_volume        244.54(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2310119