Anisotropy, Segmental Dynamics and Polymorphism of Crystalline Biogenic Carboxylic Acids
Pokorny, Vaclav; Touš, Petr; Stejfa, Vojtech; R°užička, Květoslav; Rohlíček, Jan; Czernek, Jiri; Brus, Jiri; Cervinka, Ctirad; Physical Chemistry Chemical Physics  (2022) –; doi:10.1039/D2CP03698C

data_7245605
_publ_section_title
;
 Anisotropy, Segmental Dynamics and Polymorphism of Crystalline Biogenic
 Carboxylic Acids
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP03698C
_journal_year                    2022
_chemical_formula_sum            'C4 H4 O5'
_chemical_formula_weight         132.1
_chemical_name_systematic        'oxaloacetic acid'
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   6.06857(9)
_cell_length_c                   5.58397(10)
_cell_measurement_temperature    293
_cell_volume                     253.020(8)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Empyrean of PANalytical'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541866
_diffrn_source                   'Sealed Cu X-ray tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_crystal_density_diffrn    1.7335
_exptl_crystal_F_000             136
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
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_pd_meas_number_of_points        7312
_pd_meas_scan_method             cont
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'Manual background combined with 20 Legendre polynoms'
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_pd_proc_ls_prof_wR_factor       0.047227
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_all   11.2694
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    46
_refine_ls_number_parameters     53
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0437
_refine_ls_shift/su_mean         0.0075
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0979
_refine_ls_wR_factor_gt          0.0979
_cod_data_source_file            d2cp03698c2.cif
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