Solution-Processable Crystalline Platinum-Acetylide Oligomers with Broadband Absorption for Photovoltaic Cells
Zhao, Xiaoyong; Piliego, Claudia; Kim, BongSoo; Poulsen, Daniel A.; Ma, Biwu; Unruh, David A.; Fréchet, Jean M. J.; Chemistry of Materials 22 (2010) 2325–; doi:10.1021/cm903329a

data_4000955
_publ_section_title
;
 Solution-Processable Crystalline Platinum-Acetylide Oligomers with
 Broadband Absorption for Photovoltaic Cells
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2325
_journal_paper_doi               10.1021/cm903329a
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C62 H76 N2 P4 Pt2 S7'
_chemical_formula_sum            'C62 H76 N2 P4 Pt2 S7'
_chemical_formula_weight         1587.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.0790(10)
_cell_angle_beta                 96.7180(10)
_cell_angle_gamma                90.3440(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1061(13)
_cell_length_b                   15.1571(14)
_cell_length_c                   15.5414(15)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.7
_cell_volume                     3274.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34299
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.3190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         20153
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                17816
_reflns_number_total             20153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm903329a_si_002.cif
_cod_data_source_block           zhaobits
_cod_database_code               4000955