McConnell I mechanism promotes ferromagnetic interactions between pi-stacked Ni(II)-thiazyl complexes
Elisabeth M. Fatila; Rodolphe Clerac; Michael Jennings; Kathryn E. Preuss; Chem.Commun. 49 (2013) 9431–; doi:10.1039/c3cc45605f

data_7109853
_publ_section_title
;
 McConnell I mechanism promotes ferromagnetic interactions between
 pi-stacked Ni(II)-thiazyl complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9431
_journal_paper_doi               10.1039/c3cc45605f
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H6 F12 N3 Ni O5 S2'
_chemical_formula_sum            'C18 H6 F12 N3 Ni O5 S2'
_chemical_formula_weight         695.09
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.536(7)
_cell_length_b                   37.345(8)
_cell_length_c                   7.4812(16)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.43
_cell_volume                     9369(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23937
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   APEX-II
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
'Flack H D (1983), 1765 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+24.5196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3299
_reflns_number_total             4001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc45605f.txt
_cod_data_source_block           ef456
_cod_database_code               7109853