Breaking the Bimolecular Crystal: The Effect of Side-Chain Length on Oligothiophene/Fullerene Intercalation
Burnett, Edmund K.; Cherniawski, Benjamin P.; Rosa, Stephen J.; Smilgies, Detlef-M.; Parkin, Sean; Briseno, Alejandro L.; Chemistry of Materials 30 (2018) 2550–; doi:10.1021/acs.chemmater.7b04702

data_4003113
_publ_section_title
;
 Breaking the Bimolecular Crystal: The Effect of Side-Chain Length on
 Oligothiophene/Fullerene Intercalation
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2550
_journal_paper_doi               10.1021/acs.chemmater.7b04702
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C64 H86 S8'
_chemical_formula_sum            'C64 H86 S8'
_chemical_formula_weight         1111.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.6550(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8832(3)
_cell_length_b                   17.3710(5)
_cell_length_c                   34.8132(10)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      2.84
_cell_volume                     5974.3(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008a)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008a) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2014</i> (Sheldrick, 2008a)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008a)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            64197
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.291
_diffrn_reflns_theta_min         2.843
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.051
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Sheldrick, 2008b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       'tablet cut from flat needle'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+12.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7476
_reflns_number_total             10629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b04702_si_003.cif
_cod_data_source_block           x14307
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4003113
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014-3
_shelx_res_checksum              29448
_shelx_hkl_checksum              83876