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_7240159
_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            'C38 H30 Cl Co N4 O3'
_chemical_formula_weight         685.04
_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                 101.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2681(9)
_cell_length_b                   14.5955(6)
_cell_length_c                   20.1069(8)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.1
_cell_measurement_theta_min      3.2
_cell_volume                     6398.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        48.142
_diffrn_reflns_theta_max         48.142
_diffrn_reflns_theta_min         3.170
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.964
_exptl_transmission_factor_min   0.435
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0611P)^2^+11.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3884
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00256a2.cif
_cod_data_source_block           4-Co-TPA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240159
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.359
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              25317
_shelx_hkl_checksum              72622