The formation of a single-bonded (C70???)2 dimer in a new ionic multicomponent complex of cyclotriveratrylene: (Cs+)2(C70???)2??CTV??(DMF)7(C6H6)0.75
Konarev, Dmitri V.; Khasanov, Salavat S.; Vorontsov, Ivan I.; Saito, Gunzi; Antipin, Mikhail Yu.; Otsuka, Akihiro; Lyubovskaya, Rimma N.; Chemical Communications  (2002) 2548–; doi:10.1039/b207035a

data_7114256
_publ_section_title
;
 The formation of a single-bonded (C70???)2 dimer in a new ionic
 multicomponent complex of cyclotriveratrylene:
 (Cs+)2(C70???)2??CTV??(DMF)7(C6H6)0.75
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2548
_journal_paper_doi               10.1039/b207035a
_journal_year                    2002
_chemical_formula_moiety
'4 (C70 1-), 4 (Cs 1+), 2 C27 H30 O6, 14 C3 H7 N1 O1, 1.5 C6 H6'
_chemical_formula_sum            'C385 H167 Cs4 N14 O26'
_chemical_formula_weight         5935.97
_chemical_name_systematic
;
Dicesium- C70 fulleride dimer - hexamethoxycyclotriveratrylene - 
N,N-dimethylformamide-benzene solvate
;
_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                 103.328(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.937(8)
_cell_length_b                   29.113(11)
_cell_length_c                   34.221(14)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     25144(16)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            66704
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.683672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12012
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.551
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2788
_refine_ls_number_reflns         42508
_refine_ls_number_restraints     1740
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.3335
_reflns_number_gt                14170
_reflns_number_total             42508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b207035a.txt
_cod_data_source_block           rusabstr310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7114256