Thermal expansion and dimensionality of the hydrogen bond network: a case study on dimorphic Oxalic acid
Bhattacharya, Suman; CrystEngComm  (2020) –; doi:10.1039/D0CE01080D

data_7241393
_publ_section_title
;
 Thermal expansion and dimensionality of the hydrogen bond network: a case
 study on dimorphic Oxalic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01080D
_journal_year                    2020
_chemical_formula_moiety         'C2 H2 O4'
_chemical_formula_sum            'C2 H2 O4'
_chemical_formula_weight         90.04
_chemical_name_systematic        'Oxalic acid alpha polymorph'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
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;
2020-07-19 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   7.8020(5)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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;
  1 omega  -25.00   18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -99.0000    0.0000 43

  2 omega  -82.00  -43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -57.0000  -90.0000 39

  3 omega  -35.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -89.0000   72.0000 50

  4 omega  -48.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960   77.0000   30.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_exptl_absorpt_coefficient_mu    0.201
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_exptl_absorpt_correction_T_min  0.87395
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.950
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_exptl_crystal_size_max          0.44
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_exptl_crystal_size_min          0.38
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_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           alpha_C2_156
_cod_database_code               7241393
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.927
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_shelx_res_checksum              70875