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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001724.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_2001724
loop_
_publ_author_name
'Ko\<z\'i\<sek, J.'
'Dvorsk\'y, A.'
'V\'egh, D.'
'Jakubcov\'a, M.'
'Je\<cn\'y, J.'
_publ_section_title
;
 Structure of 4,9-dibromo-1,6-dioxaspiro[4.4]nona-3,8-diene-2,7-dione,
 C~7~H~2~Br~2~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               992
_journal_paper_doi               10.1107/S0108270192011454
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C7 H2 Br2 O4'
_chemical_formula_weight         309.90
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           ' SHELX76 for C,H and O, and IntTabIV for Br'
_cell_angle_alpha                90.
_cell_angle_beta                 111.28(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.054(3)
_cell_length_b                   16.013(10)
_cell_length_c                   7.480(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      16
_cell_volume                     898.9(8)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1699
_diffrn_reflns_theta_max         64
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.4
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_meas      2.23(2)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1287
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0623
_reflns_number_observed          1683
_reflns_number_total             1498
_reflns_observed_criterion       F~o~>5\s(F)
_cod_data_source_file            mu1003.cif
_cod_data_source_block           mu1003_structure_1_of_1
_cod_database_code               2001724
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br(1) .31270(10) .13310(10) .0780(2) .050
Br(2) .1380(2) .23030(10) .5094(2) .059
O(1) -.1211(9) .0887(5) .2191(11) .054(3)
C(2) -.2013(16) .1312(7) .0482(17) .056(5)
C(3) -.0634(14) .1559(7) -.0227(17) .055(5)
C(4) .0881(13) .1288(6) .0933(12) .034(3)
C(5) .0646(13) .0845(6) .2600(14) .040(4)
C(6) .1700(13) .1208(6) .4561(13) .039(4)
C(7) .2802(15) .0626(7) .5585(16) .051(5)
C(8) .2545(16) -.0134(7) .4463(16) .052(5)
O(9) .1202(10) .0011(4) .2708(10) .050(3)
O(10) -.3593(10) .1413(7) -.0123(15) .089(5)
O(11) .3304(13) -.0777(5) .4786(13) .076(4)
H(1) -.0620 .1900 -.1465 .090
H(2) .3673 .0805 .7009 .090
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
C(2) O(1) C(5) 109.0(9) yes
O(1) C(2) O(10) 119.4(11) yes
O(1) C(2) C(3) 108.0(10) yes
C(3) C(2) O(10) 132.5(12) yes
C(2) C(3) C(4) 109.0(10) yes
Br(1) C(4) C(3) 130.7(8) yes
C(3) C(4) C(5) 110.1(10) yes
Br(1) C(4) C(5) 119.2(7) yes
O(1) C(5) C(4) 103.9(8) yes
C(4) C(5) O(9) 111.3(8) yes
C(4) C(5) C(6) 115.2(8) yes
O(1) C(5) O(9) 110.4(9) yes
O(1) C(5) C(6) 111.5(9) yes
C(6) C(5) O(9) 104.7(8) yes
Br(2) C(6) C(5) 120.1(7) yes
C(5) C(6) C(7) 108.2(9) yes
Br(2) C(6) C(7) 131.6(8) yes
C(6) C(7) C(8) 109.4(10) yes
C(7) C(8) O(11) 131.4(11) yes
C(7) C(8) O(9) 107.8(9) yes
O(9) C(8) O(11) 120.7(10) yes
C(5) O(9) C(8) 109.7(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) C(4) 1.855(10) yes
Br(2) C(6) 1.837(10) yes
O(1) C(2) 1.384(13) yes
O(1) C(5) 1.415(13) yes
C(2) C(3) 1.45(2) yes
C(2) O(10) 1.197(14) yes
C(3) C(4) 1.289(13) yes
C(4) C(5) 1.505(15) yes
C(5) C(6) 1.519(13) yes
C(5) O(9) 1.402(12) yes
C(6) C(7) 1.323(14) yes
C(7) C(8) 1.450(16) yes
C(8) O(9) 1.384(12) yes
C(8) O(11) 1.177(14) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10041021
