#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:04:14 +0100 (mar 22 de mar de 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116155
loop_
_publ_author_name
'Venkat R. Thalladi'
'Markus Nüsse'
'Roland Boese'
_publ_section_title
;
 The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids
;
_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/[σ²(Fo²)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0668(13) 0.0743(14) 0.0650(13) -0.0182(10) -0.0143(9) 0.0099(10)
O2 0.0716(13) 0.073(2) 0.0701(14) -0.0118(10) -0.0187(10) 0.0150(9)
C1 0.0493(15) 0.054(2) 0.054(2) -0.0010(13) -0.0013(12) 0.0011(12)
C2 0.059(2) 0.059(2) 0.054(2) -0.0067(13) -0.0069(13) -0.0009(13)
C3 0.056(2) 0.061(2) 0.056(2) -0.0060(13) -0.0086(13) -0.0010(12)
C4 0.064(2) 0.062(2) 0.058(2) -0.0088(13) -0.0088(13) 0.0015(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O -0.3416(2) -0.0956(4) -0.4017(2) 0.0710(7) Uani 1 d .
O2 O -0.4837(2) 0.2538(4) -0.3796(2) 0.0743(8) Uani 1 d .
H1 H -0.5499(39) 0.1944(58) -0.4757(37) 0.125(11) Uiso 1 d .
C1 C -0.3698(2) 0.1028(5) -0.3395(2) 0.0532(8) Uani 1 d .
C2 C -0.2760(3) 0.1871(5) -0.2133(2) 0.0592(8) Uani 1 d .
H2A H -0.3409(3) 0.2052(5) -0.1449(2) 0.071 Uiso 1 calc R
H2B H -0.2350(3) 0.3604(5) -0.2274(2) 0.071 Uiso 1 calc R
C3 C -0.1478(2) 0.0062(5) -0.1610(2) 0.0593(8) Uani 1 d .
H3B H -0.1871(2) -0.1705(5) -0.1526(2) 0.071 Uiso 1 calc R
H3A H -0.0779(2) -0.0010(5) -0.2258(2) 0.071 Uiso 1 calc R
C4 C -0.0636(3) 0.0888(5) -0.0282(3) 0.0633(9) Uani 1 d .
H4B H -0.0237(3) 0.2648(5) -0.0374(3) 0.076 Uiso 1 calc R
H4A H -0.1344(3) 0.0993(5) 0.0357(3) 0.076 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 C1 O2 122.2(2) .
O1 C1 C2 122.7(2) .
O2 C1 C2 115.1(2) .
C1 C2 C3 115.9(2) .
C4 C3 C2 114.0(2) .
C4 C4 C3 115.6(3) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.231(3) .
O2 C1 1.295(3) .
C1 C2 1.487(3) .
C2 C3 1.507(3) .
C3 C4 1.503(4) .
C4 C4 1.501(5) 3
