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_4116151
_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         'C5 H8 O4'
_chemical_formula_structural     'C5 H8 O4'
_chemical_formula_sum            'C5 H8 O4'
_chemical_formula_weight         132.12
_chemical_melting_point          372
_chemical_name_common            'Glutaric acid'
_chemical_name_systematic
; 
 Pentane-1,5-dioic acid 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.872(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.968(3)
_cell_length_b                   4.8296(12)
_cell_length_c                   9.982(2)
_cell_measurement_temperature    298(2)
_cell_volume                     620.7(2)
_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  0.0064
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_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            535
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             280
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0415
_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^)+(0.0886P)^2^+0.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1267
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          321
_reflns_number_total             393
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_13.cif
_cod_data_source_block           disa50m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'mpnoclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.2268P] 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^)+(0.0886P)^2^+0.2268P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        620.7(3)
_cod_database_code               4116151