A Series of Weak Ferromagnets Based on a Chromium-Acetylide-TTF Type Complex: Correlation of the Structures and Magnetic Properties and Origin of the Weak Ferromagnetism
Junichi Nishijo; Masaya Enomoto; Inorganic Chemistry 52 (2013) 13263–13268; doi:10.1021/ic402217c

data_4336772
_publ_section_title
;
 A Series of Weak Ferromagnets Based on a Chromium-Acetylide-TTF Type
 Complex: Correlation of the Structures and Magnetic Properties and Origin
 of the Weak Ferromagnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13263
_journal_page_last               13268
_journal_paper_doi               10.1021/ic402217c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C32 H38 Cr N4 S12 2+, (Cl O4 1-)2, (C6 H5 I)3'
_chemical_formula_sum            'C50 H53 Cl2 Cr I3 N4 O8 S12'
_chemical_formula_weight         1726.28
_chemical_name_common            '[CrCyclam(C2MeEDT-TTF)2][ClO4]2(PhI)3'
_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                 104.1024(41)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9459(67)
_cell_length_b                   12.0437(22)
_cell_length_c                   16.3178(33)
_cell_measurement_reflns_used    11351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3391
_cell_measurement_theta_min      2.0198
_cell_volume                     6280(2)
_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 14.7059
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -80.0000 - 100.0000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 35.1020
              2theta: 10.2714
scan:
    Number of images: 98
               Slice: -29.5000 - 19.5000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 35.1020
              2theta: 10.2714
scan:
    Number of images: 98
               Slice: -29.5000 - 19.5000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 90.0000
                 XTD: 35.1020
              2theta: 10.2714
scan:
    Number of images: 98
               Slice: -29.5000 - 19.5000
         Image width: 0.5000
            Exp time: 6.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 180.0000
                 XTD: 35.1020
              2theta: 10.2714

;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_device_type  'Rigaku AFC7R with CCD detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0208
_diffrn_orient_matrix_UB_12      -0.0216
_diffrn_orient_matrix_UB_13      -0.0092
_diffrn_orient_matrix_UB_21      0.0237
_diffrn_orient_matrix_UB_22      -0.0494
_diffrn_orient_matrix_UB_23      0.0624
_diffrn_orient_matrix_UB_31      -0.0526
_diffrn_orient_matrix_UB_32      0.0148
_diffrn_orient_matrix_UB_33      0.0317
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29800
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 CrystalClear-SM 1.3.6 SP3 r6 (Rigaku/MSC Inc., 2006) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.832
_refine_diff_density_min         -3.436
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8108
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                7130
_reflns_number_total             8108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402217c_si_001_4.cif
_cod_data_source_block           '[CrCyclam(C2MeEDT-TTF)2][ClO4]2(PhI)3'
_cod_original_cell_volume        6279.6(1)
_cod_database_code               4336772