#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000405
loop_
_publ_author_name
'Centore, R.'
'Ciajolo, M. R.'
'Tuzi, A.'
_publ_section_title
;
 Structure of 4,4'-[2,6-naphthylenebis(oxycarbonyl)]dibutyric acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2255
_journal_page_last               2257
_journal_paper_doi               10.1107/S0108270192007716
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.0020(10)
_cell_length_b                   9.253(2)
_cell_length_c                   14.869(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      15
_cell_volume                     931.3(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  'R~int~ ?'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2042
_diffrn_reflns_theta_max         69.93
_diffrn_standards_decay_%        <=0.5
_diffrn_standards_interval_time  'monitored every ? reflections/minutes'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.8678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   2.904
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1423
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ²)+(0.02Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1423
_reflns_number_total             1760
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1008.cif
_cod_data_source_block           na1008_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        931(2)
_cod_database_code               2000405
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1.4706(2) .1670(2) .43390(10) 0.0750(6)
O2 1.2692(2) -.0131(2) .44080(10) 0.0784(6)
O3 .5545(3) .0035(2) .2411(2) 0.1058(6)
O4 .4951(2) .1762(2) .13350(10) 0.0641(5)
C1 1.2985(3) .1026(2) .4097(2) 0.0551(6)
C2 1.1436(3) .1869(3) .3421(2) 0.0587(6)
C3 .9495(3) .1064(3) .3118(2) 0.0673(9)
C4 .7886(3) .1967(3) .2497(2) 0.0612(6)
C5 .6036(3) .1124(3) .2107(2) 0.0592(6)
C6 .3054(3) .1246(3) .0899(2) 0.0525(6)
C7 .2736(3) -.0085(3) .0517(2) 0.0534(6)
C8 .0787(3) -.0495(2) .00350(10) 0.0476(6)
C9 .1523(3) .2242(3) .0840(2) 0.0582(6)
C10 -.0362(3) .1872(3) .0377(2) 0.0570(6)
H(O1) 1.556(4) .105(3) .480(2) 0.090(10)
H1C2 1.127(3) .279(2) .376(2) 0.034(6)
H2C2 1.194(4) .208(3) .294(2) 0.058(9)
H1C3 .967(4) .021(3) .276(2) 0.062(9)
H2C3 .907(4) .066(3) .365(2) 0.080(10)
H1C4 .829(4) .246(3) .201(2) 0.063(9)
H2C4 .747(4) .285(3) .284(2) 0.056(9)
H(C7) .379(3) -.076(2) .0560(10) 0.029(6)
H(C9) .186(3) .318(2) .111(2) 0.038(6)
H(C10) -.140(3) .256(3) .033(2) 0.044(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C5 O4 C6 120.50(10) yes
O1 C1 O2 122.30(10) yes
O1 C1 C2 113.90(10) yes
O2 C1 C2 123.80(10) yes
C1 C2 C3 112.70(10) yes
C2 C3 C4 112.40(10) yes
C3 C4 C5 112.60(10) yes
O3 C5 O4 122.90(10) yes
O3 C5 C4 126.80(10) yes
O4 C5 C4 110.30(10) yes
O4 C6 C7 122.60(10) yes
O4 C6 C9 115.10(10) yes
C7 C6 C9 122.20(10) yes
C6 C7 C8 119.30(10) yes
C8 C8 C7 119.50(10) yes
C8 C8 C10 118.60(10) yes
C6 C9 C10 119.50(10) yes
C8 C10 C9 120.90(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.309(2) yes
O2 C1 1.205(2) yes
O3 C5 1.190(2) yes
O4 C5 1.340(2) yes
O4 C6 1.4040(10) yes
C1 C2 1.495(2) yes
C2 C3 1.514(2) yes
C3 C4 1.512(2) yes
C4 C5 1.496(2) yes
C6 C7 1.350(2) yes
C6 C9 1.399(2) yes
C7 C8 1.421(2) yes
C8 C8 1.417(2) yes
C8 C10 1.411(2) yes
C9 C10 1.366(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 O4 C5 O3 6.9(4) yes
C6 O4 C5 O4 -173.6(2) yes
C5 O4 C6 C7 -63.9(3) yes
C5 O4 C6 C9 119.6(2) yes
O1 C1 C2 C3 177.1(2) yes
O2 C1 C2 C3 -4.0(3) yes
C1 C2 C3 C4 175.3(2) yes
C2 C3 C4 C5 173.4(2) yes
C3 C4 C5 O3 21.5(4) yes
C3 C4 C5 O4 -158.0(2) yes
O4 C6 C7 C8 -175.9(2) yes
C9 C6 C7 C8 0.3(3) yes
O4 C6 C9 C10 176.0(4) yes
C7 C6 C9 C10 -0.5(4) yes
