Enhanced association for C70 over C60 with a metal complex with corannulene derivate ligands.
Alvarez, Celedonio M.; García-Escudero, Luis A; García-Rodríguez, Raúl; Martín-Álvarez, Jose M; Miguel, Daniel; Rayón, Víctor M; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15693–15696; doi:10.1039/c4dt02078b

data_7031888
_publ_section_title
;
 Enhanced association for C70 over C60 with a metal complex with
 corannulene derivate ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15693
_journal_page_last               15696
_journal_paper_doi               10.1039/c4dt02078b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C144 H58 P2 Pt'
_chemical_formula_weight         2044.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Oct 01 18:25:40 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.220(11)
_cell_length_b                   17.167(3)
_cell_length_c                   19.207(4)
_cell_measurement_reflns_used    24391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7320
_cell_measurement_theta_min      2.8850
_cell_volume                     18178(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details
;
  1 omega  -16.00   51.00   0.5000   24.0200
omega____ theta____ kappa____ phi______ frames
    -       10.4031  -99.0000  -34.0000 134

  2 omega  -58.00   33.00   0.5000   24.0200
omega____ theta____ kappa____ phi______ frames
    -       10.4031  -77.0000 -180.0000 182

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0108909000
_diffrn_orient_matrix_UB_12      -0.0166801000
_diffrn_orient_matrix_UB_13      -0.0115739000
_diffrn_orient_matrix_UB_21      -0.0179265000
_diffrn_orient_matrix_UB_22      0.0349118000
_diffrn_orient_matrix_UB_23      -0.0038757000
_diffrn_orient_matrix_UB_31      0.0309129000
_diffrn_orient_matrix_UB_32      0.0144090000
_diffrn_orient_matrix_UB_33      -0.0040484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36106
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             8240
_exptl_crystal_size_max          0.4502
_exptl_crystal_size_mid          0.3438
_exptl_crystal_size_min          0.1037
_refine_diff_density_max         3.156
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         19052
_refine_ls_number_restraints     1129
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0481
_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^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                13490
_reflns_number_total             19052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02078b2.cif
_cod_data_source_block           C60-1
_cod_depositor_comments          'Adding full bibliography for 7031888.cif.'
_cod_original_sg_symbol_H-M      'c 1 2/c 1'
_cod_database_code               7031888