Multifaceted magnetization dynamics in the mononuclear complex [Re<sup>IV</sup>Cl<sub>4</sub>(CN)<sub>2</sub>]<sup>2</sup>.
Feng, Xiaowen; Liu, Jun-Liang; Pedersen, Kasper S.; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Bendix, Jesper; Sigrist, Marc; Mutka, Hannu; Samohvalov, Dumitru; Aguilà, David; Tong, Ming-Liang; Long, Jeffrey R.; Clérac, Rodolphe; Chemical communications (Cambridge, England) 52 (2016) 12905–12908; doi:10.1039/c6cc05473k

data_7124918
_publ_section_title
;
 Multifaceted magnetization dynamics in the mononuclear complex
 [Re<sup>IV</sup>Cl<sub>4</sub>(CN)<sub>2</sub>]<sup>2</sup>.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12905
_journal_page_last               12908
_journal_paper_doi               10.1039/c6cc05473k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C42 H90 Cl4 N6 O2 Re'
_chemical_formula_weight         1039.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                64.8219(16)
_cell_angle_beta                 75.0617(17)
_cell_angle_gamma                82.2082(17)
_cell_formula_units_Z            1
_cell_length_a                   10.4031(6)
_cell_length_b                   11.9265(7)
_cell_length_c                   11.9819(7)
_cell_measurement_reflns_used    8821
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      28.012
_cell_measurement_theta_min      2.466
_cell_volume                     1299.34(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.850
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4567
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       chip
_exptl_crystal_F_000             543
_refine_diff_density_max         4.422
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1105P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5558
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05473k2.cif
_cod_data_source_block           ReCl4CN2_50K
_cod_database_code               7124918
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88746
_shelx_hkl_checksum              65559