A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.
Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.; Physical chemistry chemical physics : PCCP 16 (2014) 12980–12986; doi:10.1039/c4cp01036a

data_7216140
_publ_section_title
;
 A fullerene-carbene adduct as a crystalline molecular rotor: remarkable
 behavior of a spherically-shaped rotator.
;
_journal_issue                   25
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12980
_journal_page_last               12986
_journal_paper_doi               10.1039/c4cp01036a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C87 H36 N2, 2(Cl1 C10 H7)'
_chemical_formula_sum            'C107 H50 Cl2 N2'
_chemical_formula_weight         1434.39
_chemical_melting_point          'Decomposition >500 C'
_chemical_name_common            'IDipp-C60, (CNPT)2'
_chemical_name_systematic
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct,
 chloronaphthalene (two molecules) solvate 
;
_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                102.258(3)
_cell_angle_beta                 97.661(3)
_cell_angle_gamma                104.351(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6739(15)
_cell_length_b                   14.0712(16)
_cell_length_c                   19.438(2)
_cell_measurement_temperature    130(2)
_cell_volume                     3217.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25665
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         15331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.736
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.1490
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4171
_refine_ls_wR_factor_ref         0.4644
_reflns_number_gt                9625
_reflns_number_total             15331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01036a4.cif
_cod_data_source_block           a11222011_130m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7216130--7216142.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216140