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_7129259
_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            'C28 H32 K O6'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
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_cell_length_b                   11.8131(6)
_cell_length_c                   12.0431(10)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.58
_cell_measurement_theta_min      3.68
_cell_volume                     1257.61(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_number            4067
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        51.370
_diffrn_reflns_theta_max         51.370
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_exptl_absorpt_coefficient_mu    1.452
_exptl_crystal_colour            black
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.120
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_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.638
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_refine_ls_extinction_coef       0.0139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     61
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_refine_ls_R_factor_gt           0.0967
_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^)+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2688
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05244f2.cif
_cod_data_source_block           P-1_a
_cod_original_cell_volume        1257.61(14)
_cod_database_code               7129259
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              83523