#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010339.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_2010339
loop_
_publ_author_name
'Irngartinger, H.'
'Strack, S.'
_publ_section_title
;
 Dimethyl cubane-1,4-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2017
_journal_page_last               2019
_journal_paper_doi               10.1107/S0108270194004634
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H12 O4'
_chemical_formula_weight         220
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           'IntTabIV Table'
_cell_angle_alpha                90.
_cell_angle_beta                 92.120(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.580(2)
_cell_length_b                   6.4370(10)
_cell_length_c                   5.8950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     514.96(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            698
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'irregular pyramids'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     60
_refine_ls_number_reflns         528
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          528
_reflns_number_total             671
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            se1048.cif
_cod_data_source_block           se1048a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F~o~)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        515.0(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2010339
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .72860(10) .0 -.0582(3) .0550(10)
O2 .78270(10) .0 .3044(2) .0480(10)
C1 .90180(10) .0 .0334(3) .0380(10)
C2 .97690(10) .1710(3) .1187(2) .0450(10)
C3 .94910(10) .0 -.2030(4) .0440(10)
C4 .79550(10) .0 .0807(3) .0370(10)
C5 .6830(2) .0 .3772(4) .0580(10)
H2 .9580(10) .295(3) .202(3) .050(5)
H3 .916(2) .0 -.348(4) .055(7)
H51 .683(4) .0 .538(8) .154(17)
H52 .654(2) .120(5) .344(4) .128(10)
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
O1 C4 O2 123.5(2) yes
O1 C4 C1 126.2(2) yes
O2 C4 C1 110.4(2) yes
C1 C2 C2" 89.50(10) yes
C1 C2 C3" 90.60(10) yes
C1 C3 C2" 89.80(10) yes
C2 C1 C3 90.10(10) yes
C2 C1 C4 124.50(10) yes
C2 C1 C2' 89.00(10) yes
C2 C2" C3 90.60(10) yes
C2 C3" C2' 89.80(10) yes
C3 C1 C4 127.3(2) yes
C4 O2 C5 116.9(2) yes
O2 C5 H51 110(3) no
O2 C5 H52 111(2) no
C1 C2 H2 124.0(10) no
C1 C3 H3 127(2) no
C2" C2 H2 125.0(10) no
C2" C3 H3 124.0(10) no
C3" C2 H2 127.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . . 1.199(2) yes
O2 C4 . . 1.336(2) yes
O2 C5 . . 1.436(3) yes
C1 C2 . . 1.570(2) yes
C1 C3 . . 1.556(3) yes
C1 C4 . . 1.481(3) yes
C2 C2" . . 1.555(2) yes
C2 C3" . . 1.559(2) yes
C2 H2 . . 0.97(2) no
C3 H3 . . 0.95(2) no
C5 H51 . . 0.95(5) no
C5 H52 . . 0.89(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
O1 C3 3.143(3) yes
O1 C5 2.663(3) yes
C4 C3" 3.517(3) yes
O2 C2 3.095(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 141480
