Switchable slow relaxation of magnetization in the native low temperature phase of a cooperative spin-crossover compound.
Urtizberea, A.; Roubeau, O.; Chemical science 8 (2017) 2290–2295; doi:10.1039/c6sc04737h

data_1544810
_publ_section_title
;
 Switchable slow relaxation of magnetization in the native low temperature
 phase of a cooperative spin-crossover compound.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2290
_journal_page_last               2295
_journal_paper_doi               10.1039/c6sc04737h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C12 H24 Fe N24, 2(C F3 O3 S)'
_chemical_formula_sum            'C14 H24 F6 Fe N24 O6 S2'
_chemical_formula_weight         858.54
_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-2014
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
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_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.25
_cell_volume                     15172(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.839
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            28853
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        26.120
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             7848
_exptl_crystal_preparation       ', Magnetic properties'
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0416P)^2^+42.8581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3400
_reflns_number_total             4360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04737h2.cif
_cod_data_source_block           85K
_cod_depositor_comments
;Adding full bibliography for 1544809--1544810.cif.

 Adding full bibliography for 1544809--1544810.cif.
;
_cod_original_cell_volume        15172(7)
_cod_database_code               1544810
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014-3
_shelx_res_checksum              56656