Unprecedented Spin Localisation in a Paramagnetic Dirhenium Complex with Multiple Metal Bonds
Yan, Yong; Mague, Joel T.; Donahue, James P.; Sproules, Stephen; Chem.Commun. 51 (2015) 5482–; doi:10.1039/C4cc09397F

data_7116781
_publ_section_title
;
 Unprecedented Spin Localisation in a Paramagnetic Dirhenium Complex with
 Multiple Metal Bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              5482
_journal_paper_doi               10.1039/C4cc09397F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C8 N4 O Re S4, C16 H36 N'
_chemical_formula_sum            'C24 H36 N5 O Re S4'
_chemical_formula_weight         725.02
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                86.4890(10)
_cell_angle_beta                 86.7430(10)
_cell_angle_gamma                60.9870(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5743(8)
_cell_length_b                   11.7501(8)
_cell_length_c                   12.5007(8)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.52
_cell_volume                     1483.23(17)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            25755
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.553
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_T_max  0.4539
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'APEX2 SCALE (Bruker-AXS, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00152(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.6605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6976
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09397f3.cif
_cod_data_source_block           JPD292_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'triclinic ' changed to
'triclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_database_code               7116781
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.454
_shelxl_version_number           2014-3
_shelx_res_checksum              46267
_shelx_hkl_checksum              1387