Interaction of a Poly(phenylene vinylene) with an Organometallic Lewis Acid Additive: Fundamentals and Application in Polymer Solar Cells
Wang, Jiliang; Price, Randi S.; Leem, Gyu; Jiang, Junlin; Abboud, Khalil A.; Schanze, Kirk S.; Chemistry of Materials 30 (2018) 5968–; doi:10.1021/acs.chemmater.8b02152

data_4003123
_publ_section_title
;
 Interaction of a Poly(phenylene vinylene) with an Organometallic Lewis
 Acid Additive: Fundamentals and Application in Polymer Solar Cells
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5968
_journal_paper_doi               10.1021/acs.chemmater.8b02152
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C47 H32 Cl2 F12 Hg3 O2'
_chemical_formula_weight         1529.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-28 # Formatted by publCIF

;
_cell_angle_alpha                80.4131(11)
_cell_angle_beta                 76.9370(11)
_cell_angle_gamma                76.3263(11)
_cell_formula_units_Z            2
_cell_length_a                   11.3599(7)
_cell_length_b                   12.3868(8)
_cell_length_c                   16.3945(10)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2167.9(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.284
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.812
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.3136
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       plates
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8987
_reflns_number_total             9940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b02152_si_002.cif
_cod_data_source_block           jili1
_cod_database_code               4003123
_shelx_estimated_absorpt_t_min   0.170
_shelx_estimated_absorpt_t_max   0.684
_shelxl_version_number           2013-3
_shelx_res_checksum              98713
_shelx_hkl_checksum              36052