#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001335.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_2001335
loop_
_publ_author_name
'Davis, D. S.'
'Fronczek, F. R.'
'Gandour, R. D.'
_publ_section_title
;
 Ethynylenebis(2-methoxybenzene)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1833
_journal_page_last               1834
_journal_paper_doi               10.1107/S0108270193002732
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.4588(11)
_cell_length_b                   7.8993(5)
_cell_length_c                   13.222(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1301.3(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1336
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       Fragment
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       'g = 4.0(4) x 10^-6^ '
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   4.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1154
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1154
_reflns_number_total             1336
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1031.cif
_cod_data_source_block           br1031_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' 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^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1301.2(4)
_cod_database_code               2001335
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .25708(8) .0650(2) .50833(7)
C1 .29800(10) .1342(2) .59400(9)
C2 .23840(10) .2183(2) .66680(10)
C3 .2885(2) .2812(2) .75200(10)
C4 .3975(2) .2638(2) .76520(10)
C5 .45720(10) .1826(2) .69300(10)
C6 .40930(10) .1170(2) .60610(9)
C7 .47220(10) .0340(2) .53066(9)
C8 .14330(10) .0608(3) .49750(10)
H2 .1570(10) .236(2) .6530(10)
H3 .246(2) .337(3) .804(2)
H4 .4340(10) .305(3) .834(2)
H5 .5360(10) .169(2) .7030(10)
H8a .1110(10) .009(2) .5590(10)
H8b .1280(10) -.006(3) .428(2)
H8c .119(2) .169(2) .4860(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
C1 C2 H2 117.0(10) no
C3 C2 H2 123.0(10) no
C2 C3 H3 119.0(10) no
C4 C3 H3 120.0(10) no
C3 C4 H4 120.0(10) no
C5 C4 H4 120.0(10) no
C4 C5 H5 119.8(9) no
C1 O1 C8 117.80(10) yes
O1 C1 C2 124.80(10) yes
O1 C1 C6 115.30(10) yes
C2 C1 C6 119.80(10) yes
C1 C2 C3 119.80(10) yes
C2 C3 C4 121.0(2) yes
C6 C5 H5 119.2(9) no
O1 C8 H8a 109.0(10) no
O1 C8 H8b 106.0(10) no
O1 C8 H8c 109.0(10) no
H8a C8 H8b 115(2) no
H8a C8 H8c 113.0(10) no
H8b C8 H8c 104(2) no
C3 C4 C5 119.6(2) yes
C4 C5 C6 121.0(2) yes
C1 C6 C5 118.80(10) yes
C1 C6 C7 120.50(10) yes
C5 C6 C7 120.70(10) yes
C6 C7 C7' 177.80(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.357(2) yes
O1 C8 1.425(2) yes
C1 C2 1.386(2) yes
C1 C6 1.402(2) yes
C2 C3 1.380(2) yes
C2 H2 1.030(10) no
C3 H3 0.97(2) no
C4 H4 1.07(2) no
C5 H5 1.00(2) no
C3 C4 1.376(3) yes
C4 C5 1.370(2) yes
C5 C6 1.395(2) yes
C6 C7 1.428(2) yes
C7 C7' 1.194(2) yes
C8 H8a 0.99(2) no
C8 H8b 1.08(2) no
C8 H8c 0.92(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11064451
