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_7241392
_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'
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Olex2 1.2
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2020-07-19 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_exptl_absorpt_coefficient_mu    0.199
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         352
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_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0349P)^2^+0.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                339
_reflns_number_total             352
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           alpha_C2_228
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_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.928
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_shelx_res_checksum              45152