Synthesis of Solution-Processable Poly(cyclopenta[c]selenylvinylene) and Its Charge Transport Properties: Comparative Study with the Thiophene Analogue
Bedi, Anjan; Senanayak, Satyaprasad P.; Narayan, K. S.; Zade, Sanjio S.; Macromolecules 46 (2013) 5943–; doi:10.1021/ma4008219

data_1512141
_publ_section_title
;
 Synthesis of Solution-Processable Poly(cyclopenta[c]selenylvinylene) and
 Its Charge Transport Properties: Comparative Study with the Thiophene
 Analogue
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5943
_journal_paper_doi               10.1021/ma4008219
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'C33 H60 O2 Se'
_chemical_formula_weight         567.77
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.379(3)
_cell_angle_beta                 96.284(2)
_cell_angle_gamma                92.234(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8031(7)
_cell_length_b                   8.5452(10)
_cell_length_c                   28.068(3)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      35.08
_cell_measurement_theta_min      2.20
_cell_volume                     1615.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21643
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.188
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_refine_diff_density_max         3.914
_refine_diff_density_min         -6.286
_refine_diff_density_rms         0.276
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.925
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3242
_refine_ls_wR_factor_ref         0.4162
_reflns_number_gt                5359
_reflns_number_total             6638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma4008219_si_002.cif
_cod_data_source_block           ab_sedoc_c
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512141