Structural aspects of two-stage dimerization in an ionic C60 complex with bis(benzene)chromium: Cr(C6H6)2.C60.C6H4Cl2.
Konarev, Dmitri V.; Khasanov, Salavat S.; Kovalevsky, Andrey Y.; Saito, Gunzi; Otsuka, Akihiro; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003)  (2006) 3716–3720; doi:10.1039/b603685f

data_7007323
_publ_section_title
;
 Structural aspects of two-stage dimerization in an ionic C60 complex
 with bis(benzene)chromium: Cr(C6H6)2.C60.C6H4Cl2.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3716
_journal_page_last               3720
_journal_paper_doi               10.1039/b603685f
_journal_year                    2006
_chemical_formula_moiety         'C60-, C12 H12 CR1+, C6 H4 Cl2'
_chemical_formula_sum            'C78 H16 Cl2 Cr'
_chemical_formula_weight         1075.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.225(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.604(4)
_cell_length_b                   15.313(4)
_cell_length_c                   19.461(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     4304.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67618
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     2174
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0849P)^2^+0.6934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                8238
_reflns_number_total             10934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603685f.txt
_cod_data_source_block           bz2CrC60C6H4Cl2at250K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4305(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007323