Regioselective synthesis and crystal structure of C70(CF3)10[C(CO2Et)2]
Ovchinnikova, Nataliya S.; Ignat’eva, Daria V.; Tamm, Nadezhda B.; Avdoshenko, Stanislav M.; Goryunkov, Alexey A.; Ioffe, Ilya N.; Markov, Vitaliy Yu.; Troyanov, Sergey I.; Sidorov, Lev N.; Yurovskaya, Marina A.; Kemnitz, Erhard; New Journal of Chemistry 32 (2008) 89–; doi:10.1039/b704924b

data_7053712
_publ_section_title
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 Regioselective synthesis and crystal structure of C70(CF3)10[C(CO2Et)2]
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              89
_journal_paper_doi               10.1039/b704924b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C104.5 H30 F30 O4'
_chemical_formula_weight         1919.29
_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                100.088(3)
_cell_angle_beta                 93.337(3)
_cell_angle_gamma                103.419(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4340(10)
_cell_length_b                   14.6920(10)
_cell_length_c                   20.7830(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3616.5(4)
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.542
_diffrn_measured_fraction_theta_max 0.542
_diffrn_measurement_device_type  MAR345
_diffrn_radiation_monochromator  Si(113)
_diffrn_radiation_source         'BL14.2, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.91000
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19276
_diffrn_reflns_theta_full        36.28
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    restraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3231
_reflns_number_gt                6640
_reflns_number_total             9014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704924bsup1.cif
_cod_data_source_block           bgnew
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C104.50 H30 F30 O4'
_cod_database_code               7053712