Influence of the solvent on the crystal structure of PCBM and the efficiency of MDMO-PPV:PCBM "plastic" solar cells
Rispens, Minze T.; Meetsma, Auke; Rittberger, Roman; Brabec, Christoph J.; Sariciftci, N. Serdar; Hummelen, Jan C.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2116–2118; doi:10.1039/b305988j

data_7103880
_publ_section_title
;
 Influence of the solvent on the crystal structure of PCBM and the
 efficiency of MDMO-PPV:PCBM "plastic" solar cells
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2116
_journal_page_last               2118
_journal_paper_doi               10.1039/b305988j
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C72 H14 O2), C6 H5 Cl'
_chemical_formula_sum            'C150 H33 Cl O4'
_chemical_formula_weight         1934.21
_chemical_name_common
;Methyl  5-(3'H-cyclopropa(1,9)(C60-Ih)(5,6)fullerenyl)-5-
phenylpentanoate.
;
_chemical_name_systematic
;
Methyl  5-(3'H-cyclopropa[1,9](C60-Ih)[5,6]fullerenyl)-5-phenylpentanoate.
;
_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   difmap
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   direct
_cell_angle_alpha                80.259(1)
_cell_angle_beta                 78.557(1)
_cell_angle_gamma                80.406(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8333(9)
_cell_length_b                   15.288(1)
_cell_length_c                   19.249(1)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.18
_cell_volume                     3894.9(4)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.168, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2000)
PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR-97 (Altomare et al., 1997)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34221
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'triangle platelet'
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         15737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.340
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                9339
_reflns_number_total             15737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b305988j.txt
_cod_data_source_block           c150h33c
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103880