Controlling the unpaired electron by electrostatic attraction in the solid state
Cui, Haiyan; Wang, Liting; Ruan, Huapeng; Liu, Min; Feng, Zhongtao; Wang, Jie; Zhao, Yue; Wang, Xinping; Chemical Communications  (2021) –; doi:10.1039/D1CC05244F

data_7129260
_publ_section_title
;
 Controlling the unpaired electron by electrostatic attraction in the
 solid state
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05244F
_journal_year                    2021
_chemical_formula_sum            'C144 H188 K4 O40'
_chemical_formula_weight         2715.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.330(2)
_cell_angle_beta                 74.113(2)
_cell_angle_gamma                86.647(3)
_cell_formula_units_Z            2
_cell_length_a                   15.9555(13)
_cell_length_b                   17.9505(14)
_cell_length_c                   27.485(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.33
_cell_volume                     7557.6(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65907
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.192
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2505
_refine_ls_number_reflns         34259
_refine_ls_number_restraints     10687
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18537
_reflns_number_total             34259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05244f2.cif
_cod_data_source_block           p-1_a_sq
_cod_original_cell_volume        7557.7(11)
_cod_database_code               7129260
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              93859
_shelx_fab_checksum              82570