A novel approach to achieve molecular switching in solid-state driving by thermal treatment: A photochromic zinc-coordination polymer
Almáši, Miroslav; Walko, Martin; Boržíková, Jana; Gyepes, Róbert; Inorganica Chimica Acta 512 (2020) 119879–; doi:10.1016/j.ica.2020.119879

data_1564074
_publ_section_title
;
 A novel approach to achieve molecular switching in solid-state driving by
 thermal treatment: A photochromic zinc-coordination polymer
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119879
_journal_paper_doi               10.1016/j.ica.2020.119879
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C17 H20 O7 S2 Zn, H2 O'
_chemical_formula_sum            'C17 H22 O8 S2 Zn'
_chemical_formula_weight         483.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.333(3)
_cell_length_b                   10.3696(14)
_cell_length_c                   9.3867(11)
_cell_measurement_reflns_used    1159
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.83
_cell_volume                     1950.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14460
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.027
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2330
_reflns_number_total             3819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-512-119879.cif
_cod_data_source_block           znha2_13
_cod_original_cell_volume        1950.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564074
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              28341
_shelx_hkl_checksum              85988