Humidity-triggered single-crystal-to-single-crystal structural transformations in a Zn(II) coordination polymer displaying unusual activation energy change in proton conductivity
Hong, Chang Seop; Song, Jeong Hwa; Kim, Dae Won; Kang, Dong Won; Lee, Woo Ram; Chemical Communications  (2019) –; doi:10.1039/C9CC04474D

data_7123897
_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            'C7 H13 O10 S Zn0.5'
_chemical_formula_weight         321.92
_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   difmap
_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                74.22(3)
_cell_angle_beta                 88.27(3)
_cell_angle_gamma                77.73(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5970(13)
_cell_length_b                   7.4350(15)
_cell_length_c                   13.278(3)
_cell_measurement_reflns_used    13405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.7489
_cell_measurement_theta_min      0.40107
_cell_volume                     612.1(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL3000
_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 0.916
_diffrn_measured_fraction_theta_max 0.738
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.850
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.738
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7149
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        30.664
_diffrn_reflns_theta_max         41.744
_diffrn_reflns_theta_min         1.907
_diffrn_source                   'bending magnet beamline'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0499
_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/[\s^2^(Fo^2^)+(0.1138P)^2^+0.3201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3520
_reflns_number_total             3646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04474d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        612.2(2)
_cod_original_formula_sum        'C7 H13 O10 S Zn0.50'
_cod_database_code               7123897
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              55012