#------------------------------------------------------------------------------
#$Date: 2019-07-24 02:52:01 +0300 (Wed, 24 Jul 2019) $
#$Revision: 217217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123899.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_7123899
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 H14 O16 S2 Zn'
_chemical_formula_weight         567.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 133.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1076(10)
_cell_length_b                   5.2452(2)
_cell_length_c                   20.7121(8)
_cell_measurement_reflns_used    27914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      2.7085
_cell_volume                     2296.4(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.708
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0374
_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)+(0.0795P)²+0.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2283
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04474d2.cif
_cod_data_source_block           complex1
_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_original_cell_volume        2296.41(18)
_cod_database_code               7123899
_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   0.826
_shelx_estimated_absorpt_t_max   0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.000000 0.000000 0.000000 0.03035(16) Uani 1 2 d S . P
O1 O 0.04980(7) 0.3157(3) 0.01055(11) 0.0330(4) Uani 1 1 d . . .
O6 O 0.07273(8) 0.7668(3) 0.03370(12) 0.0374(4) Uani 1 1 d . . .
O7 O 0.04444(10) 0.0181(3) 0.13081(14) 0.0429(5) Uani 1 1 d . . .
C1 C 0.16495(10) 0.4599(4) 0.10374(15) 0.0242(4) Uani 1 1 d . . .
S1 S 0.09280(3) 0.51321(8) 0.07451(4) 0.02408(17) Uani 1 1 d . . .
O2 O 0.10540(10) 0.5027(3) 0.15515(13) 0.0414(5) Uani 1 1 d . . .
C2 C 0.21542(10) 0.6246(4) 0.16495(14) 0.0279(4) Uani 1 1 d . . .
H2 H 0.210299 0.757353 0.189290 0.034 Uiso 1 1 calc R U .
C3 C 0.27251(10) 0.5926(5) 0.18956(15) 0.0301(5) Uani 1 1 d . . .
H3 H 0.305880 0.702903 0.230519 0.036 Uiso 1 1 calc R U .
C4 C 0.28042(10) 0.3932(4) 0.15280(14) 0.0272(4) Uani 1 1 d . . .
O3 O 0.33730(7) 0.3751(4) 0.17894(12) 0.0402(4) Uani 1 1 d . . .
H4 H 0.336647 0.258650 0.151909 0.060 Uiso 1 1 calc R U .
C5 C 0.22958(9) 0.2288(4) 0.09042(13) 0.0259(4) Uani 1 1 d . . .
C7 C 0.23708(12) 0.0250(4) 0.04978(17) 0.0294(5) Uani 1 1 d . . .
O4 O 0.28750(9) -0.0146(3) 0.07028(14) 0.0398(5) Uani 1 1 d . . .
O5 O 0.18625(8) -0.1097(4) -0.01068(11) 0.0392(4) Uani 1 1 d . . .
H5 H 0.194690 -0.224440 -0.027995 0.059 Uiso 1 1 calc R U .
C6 C 0.17185(9) 0.2638(4) 0.06696(14) 0.0258(4) Uani 1 1 d . . .
H1 H 0.138198 0.154126 0.026420 0.031 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'
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
O7 Zn1 O7 180.00(9) . 5
O7 Zn1 O6 89.33(7) . 5_565
O7 Zn1 O6 90.67(7) 5 5_565
O7 Zn1 O6 90.67(7) . 1_545
O7 Zn1 O6 89.33(7) 5 1_545
O6 Zn1 O6 180.00(11) 5_565 1_545
O7 Zn1 O1 86.43(7) . 5
O7 Zn1 O1 93.57(7) 5 5
O6 Zn1 O1 87.65(6) 5_565 5
O6 Zn1 O1 92.35(6) 1_545 5
O7 Zn1 O1 93.57(7) . .
O7 Zn1 O1 86.43(7) 5 .
O6 Zn1 O1 92.35(6) 5_565 .
O6 Zn1 O1 87.65(6) 1_545 .
O1 Zn1 O1 180.0 5 .
S1 O1 Zn1 138.83(10) . .
S1 O6 Zn1 129.04(10) . 1_565
C6 C1 C2 120.17(19) . .
C6 C1 S1 121.48(16) . .
C2 C1 S1 118.35(16) . .
O2 S1 O1 113.68(10) . .
O2 S1 O6 112.68(10) . .
O1 S1 O6 111.66(9) . .
O2 S1 C1 107.54(11) . .
O1 S1 C1 106.01(10) . .
O6 S1 C1 104.51(10) . .
C3 C2 C1 120.71(19) . .
C2 C3 C4 119.9(2) . .
O3 C4 C3 116.7(2) . .
O3 C4 C5 123.6(2) . .
C3 C4 C5 119.66(19) . .
C6 C5 C4 119.42(19) . .
C6 C5 C7 120.8(2) . .
C4 C5 C7 119.80(19) . .
O4 C7 O5 122.3(2) . .
O4 C7 C5 122.4(2) . .
O5 C7 C5 115.25(19) . .
C1 C6 C5 120.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 2.050(2) .
Zn1 O7 2.050(2) 5
Zn1 O6 2.1055(15) 5_565
Zn1 O6 2.1055(15) 1_545
Zn1 O1 2.1109(15) 5
Zn1 O1 2.1109(15) .
O1 S1 1.4541(16) .
O6 S1 1.4651(16) .
C1 C6 1.374(3) .
C1 C2 1.397(3) .
C1 S1 1.763(2) .
S1 O2 1.444(2) .
C2 C3 1.373(3) .
C3 C4 1.402(3) .
C4 O3 1.346(2) .
C4 C5 1.405(3) .
C5 C6 1.404(3) .
C5 C7 1.467(3) .
C7 O4 1.233(3) .
C7 O5 1.307(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.042 0.250 145.3 13.2
2 0.000 -0.078 0.750 145.3 13.2
3 0.500 -0.049 0.250 145.3 13.2
4 0.500 -0.031 0.750 145.3 13.2
