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#$Date: 2019-11-25 15:29:47 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/08/4130845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130845
loop_
_publ_author_name
'Karothu, Durga Prasad'
'Weston, James'
'Desta, Israel Tilahun'
'Naumov, Panče'
_publ_section_title
;
 Shape-Memory and Self-Healing Effects in Mechanosalient Molecular
 Crystals.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13298
_journal_page_last               13306
_journal_paper_doi               10.1021/jacs.6b07406
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                71.9930(10)
_cell_angle_beta                 76.0930(10)
_cell_angle_gamma                87.1980(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0384(5)
_cell_length_b                   5.3623(5)
_cell_length_c                   7.0060(7)
_cell_measurement_reflns_used    684
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.1
_cell_volume                     174.67(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             86
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6671
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                623
_reflns_number_total             684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07406_si_022.cif
_cod_data_source_block           TA_Form_2
_cod_database_code               4130845
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C2 C 0.6406(2) 0.0025(2) 0.14640(16) 0.0249(4) Uani 1 1 d . .
O2 O 0.7804(2) -0.19630(19) 0.45756(14) 0.0402(4) Uani 1 1 d . .
O1 O 0.9303(2) 0.21173(19) 0.27359(15) 0.0406(4) Uani 1 1 d . .
C3 C 0.4792(3) -0.2156(2) 0.17614(19) 0.0294(3) Uani 1 1 d . .
H3 H 0.4658 -0.3591 0.2941 0.035 Uiso 1 1 calc R U
C4 C 0.6617(3) 0.2183(2) -0.02926(19) 0.0290(3) Uani 1 1 d . .
H4 H 0.7698 0.3637 -0.0482 0.035 Uiso 1 1 calc R U
C1 C 0.7924(2) 0.0032(2) 0.30414(18) 0.0277(4) Uani 1 1 d . .
H1 H 1.048(7) 0.217(6) 0.392(5) 0.146(13) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C3 C2 C4 120.56(11) .
C3 C2 C1 119.44(11) .
C4 C2 C1 120.00(11) .
C1 O1 H1 118.5(15) .
C4 C3 C2 119.78(12) 2_655
C4 C3 H3 120.1 2_655
C2 C3 H3 120.1 .
C3 C4 C2 119.66(12) 2_655
C3 C4 H4 120.2 2_655
C2 C4 H4 120.2 .
O2 C1 O1 123.47(11) .
O2 C1 C2 119.39(11) .
O1 C1 C2 117.14(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.3901(18) .
C2 C4 1.3907(18) .
C2 C1 1.4884(15) .
O2 C1 1.2521(15) .
O1 C1 1.2787(15) .
O1 H1 1.13(4) .
C3 C4 1.3876(18) 2_655
C3 H3 0.9300 .
C4 C3 1.3876(18) 2_655
C4 H4 0.9300 .
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_site_symmetry_4
C4 C2 C3 C4 0.1(2) 2_655
C1 C2 C3 C4 -179.67(10) 2_655
C3 C2 C4 C3 -0.1(2) 2_655
C1 C2 C4 C3 179.67(10) 2_655
C3 C2 C1 O2 2.60(19) .
C4 C2 C1 O2 -177.18(10) .
C3 C2 C1 O1 -177.58(10) .
C4 C2 C1 O1 2.63(18) .
