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_4116149
_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         'C3 H4 O4'
_chemical_formula_structural     'C3 H4 O4'
_chemical_formula_sum            'C3 H4 O4'
_chemical_formula_weight         104.06
_chemical_melting_point          408.6
_chemical_name_common            'Malonic acid '
_chemical_name_systematic
; 
 Propane-1,3-dioic 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.516(2)
_cell_angle_beta                 100.603(2)
_cell_angle_gamma                94.9540(10)
_cell_formula_units_Z            2
_cell_length_a                   5.1626(6)
_cell_length_b                   5.3452(6)
_cell_length_c                   8.4162(12)
_cell_measurement_temperature    298(2)
_cell_volume                     213.84(5)
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1677
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.156
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             108
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          0.0416
_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^)+(0.0926P)^2^+0.0115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1142
_reflns_number_observed          534
_reflns_number_total             610
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_11.cif
_cod_data_source_block           disa30m
_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^)+(0.0926P)^2^+0.0115P] 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^)+(0.0926P)^2^+0.0115P] 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               4116149