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_7129258
_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            'C42 H58 K N2 O10'
_chemical_formula_weight         790.00
_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
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8968(4)
_cell_length_b                   16.1529(6)
_cell_length_c                   20.4741(8)
_cell_measurement_reflns_used    7554
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.38
_cell_volume                     4213.0(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18968
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.158
_exptl_absorpt_coefficient_mu    0.184
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0904P)^2^+7.1751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3979
_reflns_number_total             4831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05244f2.cif
_cod_data_source_block           C2C_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129258
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              16494