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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009891.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_2009891
loop_
_publ_author_name
'Mori, Y.'
'Kubota, I.'
'Watanabe, Y.'
'Maeda, K.'
_publ_section_title
;
 A chromotropic bi(benzofuranonyl)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1143
_journal_page_last               1145
_journal_paper_doi               10.1107/S0108270193012089
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H16 Cl2 O4'
_chemical_formula_sum            'C28 H16 Cl2 O4'
_chemical_formula_weight         487.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.24(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.250(4)
_cell_length_b                   20.420(8)
_cell_length_c                   9.633(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2288.6(16)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4284
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.835
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     371
_refine_ls_number_reflns         2864
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =1/[σ²(F) + 0.001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2864
_reflns_number_total             3567
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh1055.cif
_cod_data_source_block           oh1055_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =1/[\s^2^(F) + 0.001F^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^2^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2288.5(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009891
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .82907(11) .36910(5) .45890(10) .087
O(1) .6928(2) .15990(10) .0285(2) .056
C(2) .6982(3) .1048(2) .1119(3) .048
C(3) .7107(2) .12450(10) .2700(3) .037
C(4) .7316(2) .19740(10) .2646(3) .037
C(5) .7644(2) .24590(10) .3702(3) .042
C(6) .7839(3) .3082(2) .3268(4) .053
C(7) .7700(3) .3236(2) .1824(2) .062
C(8) .7365(3) .2754(2) .0761(4) .058
C(9) .7187(3) .2139(2) .1209(3) .044
O(10) .6929(2) .05170(10) .0603(3) .067
C(11) .5979(3) .1073(2) .3008(3) .044
C(12) .5398(3) .0490(2) .2526(4) .066
C(13) .4398(4) .0349(3) .2847(5) .082
C(14) .3970(4) .0774(3) .3655(5) .084
C(15) .4512(3) .1353(2) .4090(5) .076
C(16) .5503(3) .1509(2) .3769(4) .057
Cl(1') 1.12502(8) .21490(6) .16660(10) .081
O(1') .8920(2) -.01210(10) .3085(3) .063
C(2') .8153(3) .0145(2) .3697(3) .051
C(3') .8259(2) .08970(10) .3760(3) .038
C(4') .9229(2) .0996(2) .3105(3) .043
C(5') .9764(3) .1546(2) .2792(3) .047
C(6') 1.0581(3) .1458(2) .2076(3) .057
C(7') 1.0855(3) .0848(2) .1673(4) .070
C(8') 1.0329(3) .0294(2) .1990(4) .070
C(9') .9528(3) .0385(2) .2705(3) .052
O(10') .7549(2) -.02020(10) .4144(3) .067
C(11') .8496(2) .11150(10) .5348(3) .038
C(12') .7726(3) .0966(2) .6099(3) .044
C(13') .7891(3) .1199(2) .7492(3) .054
C(14') .8841(3) .1571(2) .8180(4) .060
C(15') .9635(3) .1689(2) .7474(4) .062
C(16') .9471(3) .1466(2) .6080(4) .048
H(5) .775(2) .2370(10) .478(3) 2.8(6)
H(7) .795(3) .367(2) .156(4) 7.2(10)
H(8) .724(3) .283(2) -.024(4) 5.0(8)
H(12) .589(3) .009(2) .208(4) 6.5(9)
H(13) .421(4) -.005(2) .252(5) 6.8(11)
H(14) .332(4) .065(2) .387(5) 7.8(11)
H(15) .412(4) .164(2) .459(5) 8.1(12)
H(16) .582(3) .192(2) .402(4) 5.2(9)
H(5') .955(2) .1970(10) .299(3) 2.9(6)
H(7') 1.140(4) .079(2) .113(5) 8.9(12)
H(8') 1.054(3) -.014(2) .173(4) 5.2(8)
H(12') .714(3) .073(2) .572(3) 4.0(7)
H(13') .734(3) .107(2) .791(3) 3.9(7)
H(14') .899(3) .172(2) .912(4) 4.8(8)
H(15') 1.023(3) .192(2) .786(4) 5.0(9)
H(16') .994(3) .154(2) .563(4) 4.5(8)
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(9) 108.4(3) yes
O(1) C(2) C(3) 109.8(3) yes
O(1) C(2) O(10) 121.2(3) yes
C(3) C(2) O(10) 129.0(3) yes
C(2) C(3) C(4) 100.9(2) yes
C(2) C(3) C(11) 108.3(2) yes
C(2) C(3) C(3') 107.9(2) yes
C(4) C(3) C(11) 113.6(2) yes
C(4) C(3) C(3') 109.2(2) yes
C(11) C(3) C(3') 115.7(2) yes
C(3) C(4) C(5) 133.7(3) yes
C(3) C(4) C(9) 107.7(3) yes
C(5) C(4) C(9) 118.5(3) yes
O(1) C(9) C(4) 112.3(3) yes
O(1) C(9) C(8) 123.6(3) yes
C(4) C(9) C(8) 123.9(3) yes
C(2') O(1') C(9') 108.4(3) yes
O(1') C(2') C(3') 110.6(3) yes
O(1') C(2') O(10') 120.3(3) yes
C(3') C(2') O(10') 129.0(3) yes
C(2') C(3') C(4') 100.5(2) yes
C(2') C(3') C(11') 108.4(2) yes
C(3) C(3') C(2') 111.4(2) yes
C(4') C(3') C(11') 116.5(2) yes
C(3) C(3') C(4') 108.5(2) yes
C(3) C(3') C(11') 110.9(2) yes
C(3') C(4') C(5') 133.2(3) yes
C(3') C(4') C(9') 107.7(3) yes
C(5') C(4') C(9') 119.0(3) yes
O(1') C(9') C(4') 112.7(3) yes
O(1') C(9') C(8') 123.8(3) yes
C(4') C(9') C(8') 123.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.371(4) yes
O(1) C(9) 1.389(4) yes
C(2) C(3) 1.536(5) yes
C(2) O(10) 1.187(4) yes
C(3) C(4) 1.516(4) yes
C(3) C(11) 1.542(4) yes
C(3) C(3') 1.624(4) yes
C(4) C(5) 1.385(4) yes
C(4) C(9) 1.385(4) yes
C(5) C(6) 1.382(5) yes
C(6) C(7) 1.383(6) yes
C(6) Cl(1) 1.742(4) yes
C(7) C(8) 1.387(6) yes
C(8) C(9) 1.367(5) yes
O(1') C(2') 1.368(5) yes
O(1') C(9') 1.389(4) yes
C(2') C(3') 1.541(5) yes
C(2') O(10') 1.197(5) yes
C(3') C(4') 1.524(4) yes
C(3') C(11') 1.531(4) yes
C(4') C(5') 1.379(5) yes
C(4') C(9') 1.389(5) yes
C(5') C(6') 1.394(5) yes
C(6') C(7') 1.376(6) yes
C(6') Cl(1') 1.739(4) yes
C(7') C(8') 1.383(7) yes
C(8') C(9') 1.376(6) yes
C(11) C(12) 1.390(5) no
C(11) C(16) 1.391(5) no
C(12) C(13) 1.384(7) no
C(13) C(14) 1.374(8) no
C(14) C(15) 1.355(8) no
C(15) C(16) 1.380(6) no
C(5) H(5) 1.02(3) no
C(7) H(7) 1.00(4) no
C(8) H(8) .94(4) no
C(12) H(12) 1.17(4) no
C(13) H(13) .88(5) no
C(14) H(14) .92(5) no
C(15) H(15) .98(5) no
C(16) H(16) .92(4) no
C(11') C(12') 1.390(4) no
C(11') C(16') 1.383(5) no
C(12') C(13') 1.378(5) no
C(13') C(14') 1.375(5) no
C(14') C(15') 1.371(6) no
C(15') C(16') 1.372(5) no
C(5') H(5') .93(3) no
C(7') H(7') .97(5) no
C(8') H(8') .97(4) no
C(12') H(12') .85(3) no
C(13') H(13') .93(3) no
C(14') H(14') .92(4) no
C(15') H(15') .84(4) no
C(16') H(16') .83(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057234
