Supramolecular Approach to the Synthesis of [60]Fullerene−Metal Dithiocarbamate Complexes, {(MII(R2dtc)2)x·L}·C60(M = Zn, Cd, Hg, Fe, and Mn;x= 1 and 2). The Study of Magnetic Properties and Photoconductivity
Konarev, Dmitri V.; Khasanov, Salavat S.; Kovalevsky, Andrey Yu.; Lopatin, Dmitri V.; Rodaev, Vyacheslav V.; Saito, Gunzi; Náfrádi, Bálint; Forró, László; Lyubovskaya, Rimma N.; Crystal Growth & Design 8 (2008) 1161–; doi:10.1021/cg0702481

data_4503087
_publ_section_title
;
 Supramolecular Approach to the Synthesis of [60]Fullerene&#x2212;Metal
 Dithiocarbamate Complexes, {(MII(R2dtc)2)x&#x00B7;L}&#x00B7;C60(M = Zn,
 Cd, Hg, Fe, and Mn;x= 1 and 2). The Study of Magnetic Properties and
 Photoconductivity
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1161
_journal_paper_doi               10.1021/cg0702481
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         '2(C60), 4(C16 H32 N6 S4 ZN1), 2(C6 H5 CL1)'
_chemical_formula_sum            'C98 H69 Cl N12 S8 Zn2'
_chemical_formula_weight         1837.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.1470(10)
_cell_angle_beta                 76.6500(10)
_cell_angle_gamma                89.8850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3921(4)
_cell_length_b                   16.9217(6)
_cell_length_c                   22.3916(8)
_cell_measurement_reflns_used    7432
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.5
_cell_volume                     3810.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24119
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         16328
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+5.9882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                14634
_reflns_number_total             16328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702481-file009.cif
_cod_data_source_block           HgEtDABCO
_cod_database_code               4503087