Pillar-template strategy switching the redox activity and magnetic properties of trisphenylamine-based coordination polymers
Qiu, Ya-Ru; Li, Bang; Zhou, Yan; Su, Jian; Ge, Jing-Yuan; CrystEngComm  (2020) –; doi:10.1039/D0CE00256A

data_7240158
_publ_section_title
;
 Pillar-template strategy switching the redox activity and magnetic
 properties of trisphenylamine-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00256A
_journal_year                    2020
_chemical_formula_sum            'C33 H24 N6 O6 Zn'
_chemical_formula_weight         665.95
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.271(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.622(2)
_cell_length_b                   15.2587(17)
_cell_length_c                   19.882(2)
_cell_measurement_reflns_used    7442
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     6357.1(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28047
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.913
_exptl_transmission_factor_min   0.820
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1817P)^2^+36.6003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5295
_reflns_number_total             7442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00256a2.cif
_cod_data_source_block           3-Zn
_cod_original_cell_volume        6357.3(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              46368
_shelx_hkl_checksum              72178
_shelx_fab_checksum              19645