Weak Ferromagnetism and Strong Spin-Spin Interaction Mediated by the Mixed-Valence Ethynyltetrathiafulvalene-Type Ligand
Junichi Nishijo; Ken Judai; Nobuyuki Nishi; Inorganic Chemistry 50 (2011) 3464–3470; doi:10.1021/ic102384s

data_4324863
_publ_section_title
;
 Weak Ferromagnetism and Strong Spin-Spin Interaction Mediated by the
 Mixed-Valence Ethynyltetrathiafulvalene-Type Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3464
_journal_page_last               3470
_journal_paper_doi               10.1021/ic102384s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C46 H51 Cl4 Cr N5 O8 S12'
_chemical_formula_weight         1380.44
_chemical_name_common            '[CrCyclam(C2MeEDT)2][ClO4]2(PhCl)2(MeCN)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.151(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.921(4)
_cell_length_b                   11.8484(11)
_cell_length_c                   16.1400(16)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5746
_cell_measurement_theta_min      1.2703
_cell_volume                     6130.5(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (M. C. Burla et al.)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 80.1000
_diffrn_measured_fraction_theta_max 30.5746
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7R with CCD detector'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30420
_diffrn_reflns_theta_full        30.5746
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.140
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1944P)^2^+5.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2883
_refine_ls_wR_factor_ref         0.3173
_reflns_number_gt                5697
_reflns_number_total             7593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102384s_si_001_2.cif
_cod_data_source_block           '[CrCyclam(C2MeEDT)2][ClO4]2(PhCl)2(MeCN)'
_cod_original_cell_volume        6130.4(11)
_cod_database_code               4324863