Phonon-induced relaxation mechanisms are changed by a chelating effect in a CoII single-ion magnet
Lou, Yu-Siang; Lin, Bo-Ruei; Wu, Chen-Ming; Chien, Su-Ying; Yang, En-Che; Dalton Transactions  (2022) –; doi:10.1039/D1DT03515K

data_7709997
_publ_section_title
;
 Phonon-induced relaxation mechanisms are changed by a chelating effect in
 a CoII single-ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03515K
_journal_year                    2022
_chemical_formula_sum            'C45 H39 Co N4 O6 S2'
_chemical_formula_weight         854.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.1457(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3'
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'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.113
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14807
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11666
_reflns_number_total             14807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03515k2.cif
_cod_data_source_block           ic20765_a
_cod_original_cell_volume        8301.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709997
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              59278
_shelx_hkl_checksum              50275