#------------------------------------------------------------------------------
#$Date: 2019-07-24 02:52:01 +0300 (Wed, 24 Jul 2019) $
#$Revision: 217217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123898.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_7123898
loop_
_publ_author_name
'Hong, Chang Seop'
'Song, Jeong Hwa'
'Kim, Dae Won'
'Kang, Dong Won'
'Lee, Woo Ram'
_publ_section_title
;
 Humidity-triggered single-crystal-to-single-crystal structural
 transformations in a Zn(II) coordination polymer displaying unusual
 activation energy change in proton conductivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04474D
_journal_year                    2019
_chemical_formula_sum            'C14 H30 O22 S2 Zn'
_chemical_formula_weight         679.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.562(8)
_cell_angle_beta                 96.661(8)
_cell_angle_gamma                102.857(8)
_cell_formula_units_Z            1
_cell_length_a                   6.520(6)
_cell_length_b                   7.123(6)
_cell_length_c                   14.542(13)
_cell_measurement_reflns_used    16273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3775
_cell_measurement_theta_min      2.828
_cell_volume                     652.2(10)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14888
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.455
_diffrn_reflns_theta_min         2.828
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0437
_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)+(0.0968P)²+0.5526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2887
_reflns_number_total             3244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04474d2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123898
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.890
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
Zn1 Zn 0.500000 0.500000 1.000000 0.01250(15) Uani 1 2 d S . P
O1 O 0.2661(3) 0.2572(3) 1.02053(13) 0.0165(4) Uani 1 1 d . . .
O2 O 0.3007(3) 0.6773(3) 1.02702(14) 0.0192(4) Uani 1 1 d . . .
O3 O 0.3788(3) 0.4811(3) 0.85884(13) 0.0168(4) Uani 1 1 d . . .
C1 C 0.6005(4) 0.8378(3) 0.64367(17) 0.0116(4) Uani 1 1 d . . .
C2 C 0.3837(4) 0.7626(3) 0.64520(19) 0.0148(5) Uani 1 1 d . . .
H2 H 0.324811 0.763670 0.701936 0.018 Uiso 1 1 calc R U .
C3 C 0.2553(4) 0.6865(4) 0.56317(18) 0.0150(5) Uani 1 1 d . . .
H3 H 0.107638 0.636608 0.563510 0.018 Uiso 1 1 calc R U .
C4 C 0.3425(4) 0.6832(3) 0.48066(17) 0.0126(5) Uani 1 1 d . . .
C5 C 0.5602(4) 0.7612(3) 0.47870(17) 0.0120(5) Uani 1 1 d . . .
C6 C 0.6875(4) 0.8378(3) 0.56137(17) 0.0125(5) Uani 1 1 d . . .
H6 H 0.834798 0.890241 0.561211 0.015 Uiso 1 1 calc R U .
S1 S 0.77073(9) 0.92508(8) 0.74717(4) 0.01115(17) Uani 1 1 d . . .
O4 O 0.6382(3) 0.9331(3) 0.82036(13) 0.0159(4) Uani 1 1 d . . .
O5 O 0.9101(3) 0.7916(3) 0.76301(14) 0.0172(4) Uani 1 1 d . . .
O6 O 0.8946(3) 1.1166(2) 0.73076(13) 0.0150(4) Uani 1 1 d . . .
C7 C 0.6529(4) 0.7608(3) 0.39112(18) 0.0135(5) Uani 1 1 d . . .
O8 O 0.8582(3) 0.8332(3) 0.40134(13) 0.0194(4) Uani 1 1 d . . .
H8 H 0.904940 0.818097 0.350741 0.029 Uiso 1 1 calc R U .
O9 O 0.5479(3) 0.6967(3) 0.31570(13) 0.0171(4) Uani 1 1 d . . .
O7 O 0.2126(3) 0.6009(3) 0.40349(13) 0.0170(4) Uani 1 1 d . . .
H7 H 0.283249 0.602025 0.358656 0.026 Uiso 1 1 calc R U .
O10 O 0.7374(3) 0.0508(3) 0.10245(14) 0.0178(4) Uani 1 1 d . . .
O11 O 0.0480(3) 0.5504(3) 0.16187(14) 0.0177(4) Uani 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O2 180.00(7) 2_667 .
O2 Zn1 O1 90.37(10) 2_667 2_667
O2 Zn1 O1 89.63(10) . 2_667
O2 Zn1 O1 89.63(10) 2_667 .
O2 Zn1 O1 90.37(10) . .
O1 Zn1 O1 180.0 2_667 .
O2 Zn1 O3 91.04(8) 2_667 .
O2 Zn1 O3 88.96(8) . .
O1 Zn1 O3 89.77(8) 2_667 .
O1 Zn1 O3 90.23(8) . .
O2 Zn1 O3 88.96(8) 2_667 2_667
O2 Zn1 O3 91.04(8) . 2_667
O1 Zn1 O3 90.23(8) 2_667 2_667
O1 Zn1 O3 89.77(8) . 2_667
O3 Zn1 O3 180.0 . 2_667
C6 C1 C2 120.7(2) . .
C6 C1 S1 118.47(19) . .
C2 C1 S1 120.8(2) . .
C3 C2 C1 119.5(2) . .
C4 C3 C2 120.0(2) . .
O7 C4 C3 117.8(2) . .
O7 C4 C5 121.6(2) . .
C3 C4 C5 120.6(2) . .
C6 C5 C4 118.9(2) . .
C6 C5 C7 120.3(2) . .
C4 C5 C7 120.8(2) . .
C1 C6 C5 120.3(2) . .
O4 S1 O5 113.08(12) . .
O4 S1 O6 112.30(11) . .
O5 S1 O6 110.29(13) . .
O4 S1 C1 107.36(13) . .
O5 S1 C1 106.75(12) . .
O6 S1 C1 106.66(12) . .
O9 C7 O8 123.4(2) . .
O9 C7 C5 123.2(2) . .
O8 C7 C5 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.060(2) 2_667
Zn1 O2 2.060(2) .
Zn1 O1 2.094(2) 2_667
Zn1 O1 2.094(2) .
Zn1 O3 2.099(2) .
Zn1 O3 2.099(2) 2_667
C1 C6 1.383(4) .
C1 C2 1.399(4) .
C1 S1 1.762(3) .
C2 C3 1.388(4) .
C3 C4 1.388(4) .
C4 O7 1.349(3) .
C4 C5 1.408(3) .
C5 C6 1.393(3) .
C5 C7 1.472(4) .
S1 O4 1.453(2) .
S1 O5 1.462(2) .
S1 O6 1.468(2) .
C7 O9 1.234(3) .
C7 O8 1.311(3) .
