#------------------------------------------------------------------------------
#$Date: 2020-10-30 02:29:10 +0200 (Fri, 30 Oct 2020) $
#$Revision: 258642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/94/1559419.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_1559419
loop_
_publ_author_name
'Shkrob, Ilya A.'
'Li, Tao'
'Sarnello, Erik'
'Robertson, Lily A.'
'Zhao, Yuyue'
'Farag, Hossam'
'Yu, Zhou'
'Zhang, Jingjing'
'Bheemireddy, Sambasiva R.'
'Z, Y'
'Assary, Rajeev S.'
'Ewoldt, Randy H.'
'Cheng, Lei'
'Zhang, Lu'
_publ_section_title
;
 Self-Assembled Solute Networks in Crowded Electrolyte Solutions and
 Nanoconfinement of Charged Redoxmer Molecules
;
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_paper_doi               10.1021/acs.jpcb.0c07760
_journal_year                    2020
_chemical_formula_moiety         'C20 H34 O4'
_chemical_formula_sum            'C20 H34 O4'
_chemical_formula_weight         338.47
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                113.2830(10)
_cell_angle_beta                 103.7660(10)
_cell_angle_gamma                91.1030(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8597(4)
_cell_length_b                   8.1506(5)
_cell_length_c                   9.6464(6)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.504
_cell_measurement_theta_min      2.385
_cell_volume                     477.29(5)
_computing_cell_refinement       'BRUKR APEX'
_computing_data_collection       'BRUKER APEX'
_computing_data_reduction        'BRUKER APEX'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       '0.5 deg /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'BRUKER TRIUMPH'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0339
_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)+(0.0493P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             2662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            DB3.cif
_cod_data_source_block           pbar
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1559419
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10803(8) 0.39012(8) 0.80891(7) 0.01306(13) Uani 1 1 d . . . . .
O2 O -0.23263(9) 0.14960(8) 0.55807(7) 0.01378(14) Uani 1 1 d . . . . .
C3 C 0.30349(11) 0.44332(10) 0.90405(9) 0.01024(15) Uani 1 1 d . . . . .
C4 C 0.42036(11) 0.57609(10) 0.88943(9) 0.01008(15) Uani 1 1 d . . . . .
C5 C 0.38305(11) 0.37027(10) 1.01117(9) 0.01065(15) Uani 1 1 d . . . . .
H5A H 0.3015 0.2818 1.0167 0.013 Uiso 1 1 calc R U . . .
C6 C -0.01991(12) 0.26637(11) 0.82961(9) 0.01255(16) Uani 1 1 d . . . . .
H6A H -0.0289 0.3136 0.9370 0.015 Uiso 1 1 calc R U . . .
H6B H 0.0339 0.1521 0.8060 0.015 Uiso 1 1 calc R U . . .
C7 C 0.28174(13) 0.50578(11) 0.60219(9) 0.01489(16) Uani 1 1 d . . . . .
H7A H 0.2329 0.5572 0.5285 0.022 Uiso 1 1 calc R U . . .
H7B H 0.3977 0.4471 0.5802 0.022 Uiso 1 1 calc R U . . .
H7C H 0.1773 0.4195 0.5937 0.022 Uiso 1 1 calc R U . . .
C9 C 0.34172(12) 0.65620(10) 0.76980(9) 0.01131(15) Uani 1 1 d . . . . .
C10 C 0.15695(13) 0.75439(11) 0.80268(10) 0.01594(17) Uani 1 1 d . . . . .
H10A H 0.1102 0.8034 0.7268 0.024 Uiso 1 1 calc R U . . .
H10B H 0.0507 0.6708 0.7959 0.024 Uiso 1 1 calc R U . . .
H10C H 0.1948 0.8501 0.9058 0.024 Uiso 1 1 calc R U . . .
C11 C 0.50308(13) 0.79339(12) 0.77473(10) 0.01644(17) Uani 1 1 d . . . . .
H11A H 0.4484 0.8402 0.6986 0.025 Uiso 1 1 calc R U . . .
H11B H 0.5426 0.8902 0.8772 0.025 Uiso 1 1 calc R U . . .
H11C H 0.6190 0.7354 0.7514 0.025 Uiso 1 1 calc R U . . .
C12 C -0.24152(13) -0.04048(11) 0.50783(10) 0.01688(17) Uani 1 1 d . . . . .
H12A H -0.2450 -0.0954 0.3988 0.025 Uiso 1 1 calc R U . . .
H12B H -0.1243 -0.0681 0.5679 0.025 Uiso 1 1 calc R U . . .
H12C H -0.3613 -0.0861 0.5229 0.025 Uiso 1 1 calc R U . . .
C8 C -0.22696(12) 0.24126(11) 0.71863(9) 0.01396(16) Uani 1 1 d . . . . .
H8A H -0.3223 0.1743 0.7429 0.017 Uiso 1 1 calc R U . . .
H8B H -0.2707 0.3586 0.7362 0.017 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C6 118.43(6) . . ?
C8 O2 C12 113.01(6) . . ?
O1 C3 C5 122.04(7) . . ?
O1 C3 C4 117.03(6) . . ?
C5 C3 C4 120.93(7) . . ?
C5 C4 C3 115.95(7) 2_667 . ?
C5 C4 C9 121.23(7) 2_667 . ?
C3 C4 C9 122.81(7) . . ?
C3 C5 C4 123.12(7) . 2_667 ?
O1 C6 C8 107.25(6) . . ?
C4 C9 C11 111.97(6) . . ?
C4 C9 C10 110.77(6) . . ?
C11 C9 C10 107.36(7) . . ?
C4 C9 C7 110.14(6) . . ?
C11 C9 C7 107.16(6) . . ?
C10 C9 C7 109.32(6) . . ?
O2 C8 C6 113.88(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3804(9) . ?
O1 C6 1.4269(9) . ?
O2 C8 1.4191(10) . ?
O2 C12 1.4239(10) . ?
C3 C5 1.3967(10) . ?
C3 C4 1.4052(10) . ?
C4 C5 1.3999(10) 2_667 ?
C4 C9 1.5369(10) . ?
C5 C4 1.3999(10) 2_667 ?
C6 C8 1.5156(11) . ?
C7 C9 1.5438(11) . ?
C9 C11 1.5372(11) . ?
C9 C10 1.5419(11) . ?
