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_7123062
_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         'C64 H40 N8 O10 Zn2'
_chemical_formula_sum            'C64 H40 N8 O10 Zn2'
_chemical_formula_weight         1211.82
_chemical_name_common            {[Zn2(3-bpep)(3-bpbpycb)0.5]?H2O}n
_chemical_name_systematic        2
_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                63.358(5)
_cell_angle_beta                 71.354(5)
_cell_angle_gamma                79.229(5)
_cell_formula_units_Z            2
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_cell_length_b                   16.108(3)
_cell_length_c                   16.784(3)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_cell_volume                     2780.6(9)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'Bruker D8-Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74188
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0807
_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^)+(0.1220P)^2^+5.6541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6558
_reflns_number_total             9632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00864k3.cif
_cod_data_source_block           t
_cod_original_cell_volume        2780.5(8)
_cod_database_code               7123062
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              14512
_shelx_hkl_checksum              57724
_shelx_fab_checksum              21892