#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001340.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_2001340
loop_
_publ_author_name
'Garcia, J. G.'
'Enas, J. D.'
'Fronczek, F. R.'
_publ_section_title
;
 Structure of a 2-acylindan-1-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1824
_journal_paper_doi               10.1107/S0108270193002963
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H10 O2'
_chemical_formula_weight         174.2
_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                 108.289(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.2980(3)
_cell_length_b                   16.0475(8)
_cell_length_c                   7.9701(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     886.26(7)
_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  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2667
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       'Needle fragment'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       'g = 2.7 (2) x 10^-6^'
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.261
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1490
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.03
_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         0.047
_reflns_number_observed          1490
_reflns_number_total             2347
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1038.cif
_cod_data_source_block           cd1038_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 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        886.3(2)
_cod_database_code               2001340
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
O1 .28730(10) -.09367(6) .56410(10)
O2 .5932(2) -.18533(7) .6025(2)
C1 .4041(2) -.04253(8) .6606(2)
C2 .3568(2) .03807(8) .7242(2)
C3 .1789(2) .07667(9) .6942(2)
C4 .1736(2) .15280(10) .7720(2)
C5 .3423(2) .18930(10) .8773(2)
C6 .5194(2) .15130(10) .9074(2)
C7 .5267(2) .07473(8) .8297(2)
C8 .6991(2) .02053(9) .8412(2)
C9 .6090(2) -.05352(8) .7305(2)
C10 .6966(2) -.12438(9) .7019(2)
C11 .9062(2) -.14140(10) .7745(2)
H2O .456(2) -.1650(10) .559(2)
H3 .057(2) .0492(8) .618(2)
H4 .046(2) .1810(10) .751(2)
H5 .339(2) .2410(9) .930(2)
H6 .640(2) .1753(9) .985(2)
H8a .765(2) .0042(8) .962(2)
H8b .792(2) .0516(8) .796(2)
H11a .930(3) -.1970(10) .823(2)
H11b .969(3) -.1020(10) .863(3)
H11c .963(2) -.1390(10) .685(2)
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 C9 C8 110.00(10) yes
O2 C10 C11 114.80(10) yes
C7 C8 C9 102.56(9) yes
C10 O2 H2O 107.0(10) yes
C2 C1 C9 107.70(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.257(2) yes
O2 C10 1.334(2) yes
C1 C2 1.469(2) yes
C1 C9 1.434(2) yes
C2 C3 1.390(2) yes
C2 C7 1.391(2) yes
C3 C4 1.376(2) yes
O2 H2O 1.00(2) yes
C4 C5 1.383(2) yes
C5 C6 1.380(2) yes
C6 C7 1.385(2) yes
C7 C8 1.509(2) yes
C8 C9 1.503(2) yes
C9 C10 1.359(2) yes
C10 C11 1.481(2) yes
C8 H8a .960(10) no
C8 H8b .990(10) no
C11 H11a .97(2) no
C11 H11b .95(2) no
C11 H11c .93(2) no
C3 H3 1.010(10) no
C4 H4 1.010(10) no
C5 H5 .930(10) no
C6 H6 .980(10) no
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
C1 C2 C7 C8 0.6(2) yes
O1 C1 C9 C10 -2.4(2) yes
C1 C9 C10 O2 1.9(2) yes
C8 C9 C10 C11 -1.5(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 367475
