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_4503082
_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         '[(Fe(S2CNEt2)2)2DABCO]x(DABCO)2xC60'
_chemical_formula_sum            'C98 H72 Fe2 N10 S8'
_chemical_formula_weight         1757.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   difmap
_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            2
_cell_length_a                   10.3490(4)
_cell_length_b                   16.9698(7)
_cell_length_c                   20.8387(9)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      34.20
_cell_measurement_theta_min      2.31
_cell_volume                     3659.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73217
_diffrn_reflns_theta_full        34.27
_diffrn_reflns_theta_max         34.27
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6663
_reflns_number_total             7539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702481-file004.cif
_cod_data_source_block           fes4abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        'C98H72N10S8Fe2 '
_cod_database_code               4503082