The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids
Venkat R. Thalladi; Markus Nüsse; Roland Boese; Journal of the American Chemical Society 122 (2000) 9227–9236; doi:10.1021/ja0011459

data_4116148
_publ_section_title
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 The Melting Point Alternation in \a,\w-Alkanedicarboxylic Acids
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9227
_journal_page_last               9236
_journal_paper_doi               10.1021/ja0011459
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        Fluka
_chemical_formula_moiety         'C2 H2 O4'
_chemical_formula_structural     'C2 H2 O4'
_chemical_formula_sum            'C2 H2 O4'
_chemical_formula_weight         90.04
_chemical_melting_point          462.5
_chemical_name_common            'Oxalic acid'
_chemical_name_systematic
; 
 Ethane-1,2-dioic acid  
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5594(5)
_cell_length_b                   6.0940(5)
_cell_length_c                   7.8524(6)
_cell_measurement_temperature    298(2)
_cell_volume                     313.88(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1473
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         5.19
_exptl_absorpt_coefficient_mu    0.197
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_F_000             184
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0932
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          345
_reflns_number_total             380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_10.cif
_cod_data_source_block           disa22m
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0726P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0726P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116148