Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics
Mose Casalegno; Stefano Zanardi; Francesco Frigerio; Riccardo Po; Chiara Carbonera; Gianluigi Marra; Tommaso Nicolini; Guido Raos; Stefano Valdo Meille; Chem.Commun. 49 (2013) 4525–; doi:10.1039/c3cc40863a

data_7109254
_publ_section_title
;
 Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates:
 insights for organic photovoltaics from crystal structures and molecular
 dynamics
;
_journal_name_full               Chem.Commun.
_journal_page_first              4525
_journal_paper_doi               10.1039/c3cc40863a
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        commercial
_chemical_formula_moiety         'C72 H14 O2'
_chemical_formula_sum            'C72 H14 O2'
_chemical_formula_weight         910.84
_chemical_name_common            PCBM
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.1420(22)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.49507(45)
_cell_length_b                   15.15724(38)
_cell_length_c                   19.09638(69)
_cell_measurement_temperature    298(2)
_cell_volume                     3732.6(2)
_computing_cell_refinement       'TOPAS ACADEMIC 4.1'
_computing_data_collection       'Panalytical XPERT-PRO X'Pert Data Collector'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    'TOPAS ACADEMIC 4.1'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Panalytical X'Celerator RTMS detector'
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method    floatation
_exptl_crystal_F_000             1848
_pd_char_colour                  black
_pd_char_particle_morphology     prismatic
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0084
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        8976
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.0084
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.986(2) h= 2.000 k= 0.000 l=13.000
;
_pd_proc_ls_profile_function     'empirical parametrization'
_pd_proc_ls_prof_R_factor        0.0824
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.1068
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.25
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c3cc40863a.txt
_cod_data_source_block           rev-n_PCBM
_cod_original_cell_volume        3732.61(21)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109254