#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/61/4116153.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_4116153
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         'C7 H14 O4'
_chemical_formula_structural     'C7 H14 O4'
_chemical_formula_sum            'C7 H14 O4'
_chemical_formula_weight         160.16
_chemical_melting_point          379
_chemical_name_common            'Pimelic acid'
_chemical_name_systematic
; 
 Heptane-1,7-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                 108.0180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6482(4)
_cell_length_b                   9.6538(6)
_cell_length_c                   16.0217(11)
_cell_measurement_temperature    298(2)
_cell_volume                     830.77(10)
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9156
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.105
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             344
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.900
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_obs          0.0645
_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)+(0.1151P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1831
_refine_ls_wR_factor_obs         0.1534
_reflns_number_observed          1121
_reflns_number_total             2052
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0011459_15.cif
_cod_data_source_block           disa72m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1151P)^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^)+(0.1151P)^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               4116153
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 0.0861(11) 0.1051(12) 0.0558(8) 0.0134(7) 0.0417(7) 0.0243(8)
O2 0.0874(11) 0.1084(12) 0.0601(9) 0.0064(7) 0.0387(8) 0.0324(9)
C1 0.0656(11) 0.0566(10) 0.0570(10) 0.0020(8) 0.0379(9) -0.0020(9)
C2 0.0881(14) 0.0647(12) 0.0665(11) 0.0063(9) 0.0548(11) 0.0093(10)
C3 0.0637(10) 0.0554(9) 0.0538(9) -0.0008(7) 0.0360(8) 0.0007(8)
C4 0.0705(12) 0.0577(10) 0.0585(10) -0.0020(8) 0.0412(9) -0.0016(8)
C5 0.0650(11) 0.0583(10) 0.0547(10) -0.0005(8) 0.0375(9) -0.0007(8)
C6 0.0737(12) 0.0591(10) 0.0606(11) -0.0055(8) 0.0439(9) -0.0086(9)
C7 0.0635(11) 0.0580(11) 0.0536(10) -0.0026(8) 0.0353(8) 0.0021(8)
O3 0.1212(13) 0.0585(9) 0.0969(11) -0.0060(7) 0.0835(10) -0.0069(8)
O4 0.1259(13) 0.0634(8) 0.1009(11) -0.0148(8) 0.0889(10) -0.0132(8)
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 -0.2533(3) 0.3977(2) 0.50683(8) 0.0778(5) Uani 1 d .
O2 O -0.4873(3) 0.5104(2) 0.39100(9) 0.0817(5) Uani 1 d .
H2 H -0.5813(64) 0.5560(34) 0.4456(18) 0.185(13) Uiso 1 d .
C1 C -0.3164(3) 0.4248(2) 0.42675(12) 0.0554(5) Uani 1 d .
C2 C -0.1884(4) 0.3508(2) 0.37034(12) 0.0660(6) Uani 1 d .
H2B H -0.2884(4) 0.2711(2) 0.34416(12) 0.079 Uiso 1 calc R
H2A H -0.0298(4) 0.3165(2) 0.40786(12) 0.079 Uiso 1 calc R
C3 C -0.1413(3) 0.4359(2) 0.29746(11) 0.0536(5) Uani 1 d .
H3A H -0.0316(3) 0.5125(2) 0.32284(11) 0.064 Uiso 1 calc R
H3B H -0.2976(3) 0.4740(2) 0.26056(11) 0.064 Uiso 1 calc R
C4 C -0.0243(3) 0.3486(2) 0.24174(10) 0.0574(5) Uani 1 d .
H4A H 0.1122(3) 0.2958(2) 0.28025(10) 0.069 Uiso 1 calc R
H4B H -0.1472(3) 0.2832(2) 0.20798(10) 0.069 Uiso 1 calc R
C5 C 0.0729(3) 0.4327(2) 0.17914(11) 0.0550(5) Uani 1 d .
H5A H 0.1988(3) 0.4970(2) 0.21252(11) 0.066 Uiso 1 calc R
H5B H -0.0624(3) 0.4864(2) 0.14064(11) 0.066 Uiso 1 calc R
C6 C 0.1845(3) 0.3400(2) 0.12403(11) 0.0592(5) Uani 1 d .
H6A H 0.3026(3) 0.2776(2) 0.16304(11) 0.071 Uiso 1 calc R
H6B H 0.0524(3) 0.2839(2) 0.08595(11) 0.071 Uiso 1 calc R
C7 C 0.3128(3) 0.4142(2) 0.06892(11) 0.0544(5) Uani 1 d .
O3 O 0.3537(3) 0.53674(14) 0.07189(10) 0.0808(5) Uani 1 d .
O4 O 0.3847(3) 0.33195(15) 0.01668(10) 0.0844(5) Uani 1 d .
H4 H 0.4648(46) 0.3848(23) -0.0155(16) 0.112(8) Uiso 1 d .
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
O1 C1 O2 122.5(2)
O1 C1 C2 118.8(2)
O2 C1 C2 118.7(2)
C1 C2 C3 115.98(15)
C2 C3 C4 111.36(14)
C5 C4 C3 113.8(2)
C4 C5 C6 111.56(14)
C7 C6 C5 115.23(15)
O3 C7 O4 121.9(2)
O3 C7 C6 124.90(15)
O4 C7 C6 113.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.249(2)
O2 C1 1.266(2)
C1 C2 1.501(2)
C2 C3 1.517(2)
C3 C4 1.519(2)
C4 C5 1.519(2)
C5 C6 1.524(2)
C6 C7 1.488(2)
C7 O3 1.204(2)
C7 O4 1.306(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 376
