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_2310122
_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       \p-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/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1583
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_reflns_threshold_expression     I>3\s(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