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_4116155
_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         'C8 H14 O4'
_chemical_formula_structural     'C8 H14 O4'
_chemical_formula_sum            'C8 H14 O4'
_chemical_formula_weight         174.20
_chemical_melting_point          417
_chemical_name_common            'Suberic acid'
_chemical_name_systematic
; 
 Octane-1,8-dioic acid 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.18(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.980(4)
_cell_length_b                   5.0630(14)
_cell_length_c                   10.106(3)
_cell_measurement_temperature    298(2)
_cell_volume                     454.8(3)
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1638
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             188
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.911
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_obs          0.0582
_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^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1475
_refine_ls_wR_factor_obs         0.1396
_reflns_number_observed          449
_reflns_number_total             645
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_17.cif
_cod_data_source_block           disa80m
_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^)+(0.1038P)^2^+0.0000P] 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^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116155