Reversible dielectric switching behavior of a 1D coordination polymer induced by photo and thermal irradiation
SiMa, Jia-Yun; Li, Hong-Xi; Young, david James; Braunstein, Pierre; Lang, Jian-Ping; Chemical Communications  (2019) –; doi:10.1039/C9CC00864K

data_7123061
_publ_section_title
;
 Reversible dielectric switching behavior of a 1D coordination polymer
 induced by photo and thermal irradiation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00864K
_journal_year                    2019
_chemical_formula_moiety         '2(C64 H40 N8 O10 Zn2), O'
_chemical_formula_sum            'C128 H80 N16 O21 Zn4'
_chemical_formula_weight         2439.65
_chemical_name_common            {[Zn2(3-bpep)2(2,5-FDC)2]?1.5H2O}n
_chemical_name_systematic        1
_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-2018/1
_audit_update_record
;
2019-01-18 deposited with the CCDC.    2019-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.03(3)
_cell_angle_beta                 91.59(3)
_cell_angle_gamma                103.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.303(2)
_cell_length_b                   16.818(3)
_cell_length_c                   17.303(4)
_cell_measurement_reflns_used    15667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      34.8630
_cell_measurement_theta_min      2.1262
_cell_volume                     2891.8(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28229
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+3.2798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11122
_reflns_number_total             14000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00864k2.cif
_cod_data_source_block           T
_cod_original_cell_volume        2891.5(12)
_cod_database_code               7123061
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              44190
_shelx_hkl_checksum              38950
_shelx_fab_checksum              8152