Deuterated γ-malonic acid: its neutron crystal structure in relationship to other polymorphs of aliphatic dicarboxylic acids
McMullan, R. K.; Klooster, W. T.; Weber, H.-P.; Acta Crystallographica Section B 64 (2008) 230–239; doi:10.1107/S0108768108000268

data_2104046
_publ_section_title
;
 Deuterated \g-malonic acid: its neutron crystal structure in
 relationship to other polymorphs of aliphatic dicarboxylic acids
;
_journal_coeditor_code           BK5069
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              230
_journal_page_last               239
_journal_paper_doi               10.1107/S0108768108000268
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C3 D4 O4'
_chemical_formula_weight         108.03
_chemical_name_common            'Malonic Acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_method           NOOT-91
_cell_angle_alpha                103.39(3)
_cell_angle_beta                 136.81(2)
_cell_angle_gamma                85.19(3)
_cell_formula_units_Z            4
_cell_length_a                   10.663(4)
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_cell_length_c                   11.234(2)
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_cell_measurement_temperature    50.0(10)
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_cell_measurement_theta_min      29
_cell_volume                     406.8(3)
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'UPALS(Lundgren,82)&NOOT(Craven et al.,91)'
_diffrn_ambient_temperature      50.0(10)
_diffrn_measurement_device_type  'four-circle diffractometers H6S'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  'Ge 022'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'steady-state reactor'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1588
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_theta_max         54.2
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_exptl_absorpt_coefficient_mu    0.018
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Templeton & Templeton, 1973'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       prism
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.4
_exptl_crystal_size_min          2.0
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.102(2)
_refine_ls_extinction_method     'Becker & Coppens'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2300
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[s^2^(Fo^2^)+(0.02(Fo^2^)^2^+0.05]'
_refine_ls_weighting_scheme      calc
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