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_1544809
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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.
;
_cell_angle_alpha                63.483(3)
_cell_angle_beta                 89.755(4)
_cell_angle_gamma                88.763(4)
_cell_formula_units_Z            1
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_cell_length_b                   11.336(2)
_cell_length_c                   11.424(2)
_cell_measurement_reflns_used    7352
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      3.63
_cell_volume                     873.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        33.000
_diffrn_reflns_theta_max         33.072
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0709P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4107
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04737h2.cif
_cod_data_source_block           200k
_cod_depositor_comments
;Adding full bibliography for 1544809--1544810.cif.

 Adding full bibliography for 1544809--1544810.cif.
;
_cod_database_code               1544809
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014-3
_shelx_res_checksum              82883