Slow magnetic relaxation influenced by change of symmetry from ideal C<sub>i</sub> to D<sub>3d</sub> in cobalt(ii)-based single-ion magnets.
Chen, Lei; Zhou, Jianjun; Cui, Hui-Hui; Yuan, Ai-Hua; Wang, Zhenxing; Zhang, Yi-Quan; Ouyang, Zhong-Wen; Song, You; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2506–2510; doi:10.1039/c7dt04651k

data_7045233
_publ_section_title
;
 Slow magnetic relaxation influenced by change of symmetry from ideal
 C<sub>i</sub> to D<sub>3d</sub> in cobalt(ii)-based single-ion magnets.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2506
_journal_page_last               2510
_journal_paper_doi               10.1039/c7dt04651k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H24 Co N14 O6'
_chemical_formula_weight         591.44
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_c                   14.547(3)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.364
_cell_measurement_theta_min      2.363
_cell_volume                     1926.1(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.421
_diffrn_reflns_theta_min         3.295
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             915
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         974
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0271P)^2^+2.7108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                948
_reflns_number_total             974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04651k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045233--7045234.cif.'
_cod_database_code               7045233
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.720
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