#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116145.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_4116145
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                 96.083(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7912(7)
_cell_length_b                   5.0681(4)
_cell_length_c                   9.8995(8)
_cell_measurement_temperature    130(2)
_cell_volume                     438.59(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3576
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.105
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             188
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          0.0525
_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)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1315
_refine_ls_wR_factor_obs         0.1231
_reflns_number_observed          696
_reflns_number_total             925
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_07.cif
_cod_data_source_block           disa82m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0846P)^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^)+(0.0846P)^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               4116145
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 0.0302(8) 0.0350(6) 0.0299(7) -0.0083(4) -0.0066(6) 0.0032(5)
O2 0.0317(8) 0.0362(6) 0.0296(7) -0.0065(5) -0.0096(6) 0.0068(4)
C1 0.0234(10) 0.0271(7) 0.0249(9) 0.0006(5) -0.0002(7) -0.0014(5)
C2 0.0269(10) 0.0285(7) 0.0242(10) -0.0034(6) -0.0034(8) 0.0000(6)
C3 0.0277(11) 0.0291(7) 0.0263(9) -0.0050(6) -0.0045(8) 0.0006(6)
C4 0.0284(11) 0.0305(7) 0.0272(9) -0.0059(6) -0.0051(8) 0.0018(6)
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 -0.34085(12) -0.0955(2) -0.40461(11) 0.0324(4) Uani 1 d .
O2 O -0.48726(13) 0.2559(2) -0.37611(12) 0.0334(4) Uani 1 d .
H1 H -0.5511(28) 0.1905(40) -0.4550(28) 0.079(8) Uiso 1 d .
C1 C -0.3704(2) 0.1001(2) -0.3390(2) 0.0253(4) Uani 1 d .
C2 C -0.2785(2) 0.1856(3) -0.2112(2) 0.0270(4) Uani 1 d .
H2A H -0.3472(2) 0.1975(3) -0.1384(2) 0.032 Uiso 1 calc R
H2B H -0.2381(2) 0.3648(3) -0.2252(2) 0.032 Uiso 1 calc R
C3 C -0.1456(2) 0.0064(3) -0.1632(2) 0.0282(4) Uani 1 d .
H3A H -0.1835(2) -0.1767(3) -0.1573(2) 0.034 Uiso 1 calc R
H3B H -0.0704(2) 0.0092(3) -0.2309(2) 0.034 Uiso 1 calc R
C4 C -0.0665(2) 0.0877(3) -0.0260(2) 0.0293(4) Uani 1 d .
H4B H -0.0289(2) 0.2709(3) -0.0325(2) 0.035 Uiso 1 calc R
H4A H -0.1425(2) 0.0866(3) 0.0410(2) 0.035 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 122.63(14) .
O1 C1 C2 123.85(14) .
O2 C1 C2 113.53(12) .
C1 C2 C3 114.99(12) .
C4 C3 C2 112.53(12) .
C4 C4 C3 114.14(15) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.228(2) .
O2 C1 1.316(2) .
C1 C2 1.492(2) .
C2 C3 1.516(2) .
C3 C4 1.516(2) .
C4 C4 1.515(3) 3
