A “roller-wheel” Pt-containing small molecule that outperforms its polymer analogs in organic solar cells
He, Wenhan; Livshits, Maksim Y.; Dickie, Diane A.; Yang, Jianzhong; Quinnett, Rachel; Rack, Jeffrey J.; Wu, Qin; Qin, Yang; Chem. Sci. 7 (2016) 5798–; doi:10.1039/C6SC00513F

data_1544041
_publ_section_title
;
 A &#x201C;roller-wheel&#x201D; Pt-containing small molecule that
 outperforms its polymer analogs in organic solar cells
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5798
_journal_paper_doi               10.1039/C6SC00513F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C86 H126 P4 Pt2 S4'
_chemical_formula_weight         1802.16
_chemical_melting_point          477
_chemical_name_systematic
'Dithienylbenzenedithiophene bis(platinum bisacetylide)'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7253(4)
_cell_length_b                   8.8911(3)
_cell_length_c                   37.7183(12)
_cell_measurement_reflns_used    5149
_cell_measurement_temperature    99.(2)
_cell_measurement_theta_max      23.8409
_cell_measurement_theta_min      2.3538
_cell_volume                     4255.9(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      99.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            42733
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1844
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.987
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                7217
_reflns_number_total             10187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00513f2.cif
_cod_data_source_block           yqwh2
_cod_database_code               1544041
_shelx_res_checksum              55806
_shelx_hkl_checksum              85691
_solvent_exptl_crystal_recrystallization_method 'Chloroform methanol mixture'