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_4503084
_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         '5(C60), C34 H70 N6 HG2 S8, 4(C6 H5 CL1)'
_chemical_formula_sum            'C358 H90 Cl4 Hg2 N6 S8'
_chemical_formula_weight         5273.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.9170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9422(11)
_cell_length_b                   20.1412(13)
_cell_length_c                   29.786(2)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.5
_cell_volume                     10126.7(11)
_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      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52049
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.22
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.884
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1776
_refine_ls_number_reflns         24480
_refine_ls_number_restraints     1825
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+17.2836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                21358
_reflns_number_total             24480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702481-file006.cif
_cod_data_source_block           HgPrDMP
_cod_original_cell_volume        10126.6(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4503084