Neutral and Ionic Complexes of C60with Metal Dibenzyldithiocarbamates. Reversible Dimerization of C60•-in Ionic Multicomponent Complex [CrI(C6H6)2•+]·(C60•-)·0.5[Pd(dbdtc)2]
Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N.; Inorganic Chemistry 44 (2005) 9547–9553; doi:10.1021/ic051261i

data_4331621
_publ_section_title
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 Neutral and Ionic Complexes of C60with Metal Dibenzyldithiocarbamates.
 Reversible Dimerization of C60&#x2022;-in Ionic Multicomponent Complex
 [CrI(C6H6)2&#x2022;+]&#x00B7;(C60&#x2022;-)&#x00B7;0.5[Pd(dbdtc)2]
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_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9547
_journal_page_last               9553
_journal_paper_doi               10.1021/ic051261i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C174 H52 Cr2 N2 Pd S4'
_chemical_formula_weight         2508.82
_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                65.837(3)
_cell_angle_beta                 74.733(3)
_cell_angle_gamma                76.867(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1819(18)
_cell_length_b                   15.225(3)
_cell_length_c                   18.331(3)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.26
_cell_volume                     2478.1(8)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17488
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   'empirical SADABS 2.10'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.913
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    'riding model and ideal CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+40.2282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2792
_reflns_number_gt                6656
_reflns_number_total             8588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051261isup1.cif
_cod_data_source_block           pds4crab
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331621