Controlled synthesis of high molecular weight poly(3-hexylthiophene)s via Kumada catalyst transfer polycondensation with Ni(IPr)(acac)2 as the catalyst.
Shi, Xincui; Sui, Aiguo; Wang, Yongxia; Li, Yuesheng; Geng, Yanhou; Wang, Fosong; Chemical communications (Cambridge, England) 51 (2015) 2138–2140; doi:10.1039/c4cc08012b

data_7116257
_publ_section_title
;
 Controlled synthesis of high molecular weight poly(3-hexylthiophene)s via
 Kumada catalyst transfer polycondensation with Ni(IPr)(acac)2 as the
 catalyst.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2138
_journal_page_last               2140
_journal_paper_doi               10.1039/c4cc08012b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C37 H50 N2 Ni O4'
_chemical_formula_weight         645.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-07 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7155(8)
_cell_length_b                   20.8328(10)
_cell_length_c                   21.8429(11)
_cell_measurement_temperature    185(2)
_cell_volume                     7151.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39967
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.800
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.504(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12365
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                9620
_reflns_number_total             12365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08012b2.cif
_cod_data_source_block           bn
_cod_depositor_comments          'Adding full bibliography for 7116257.cif.'
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7116257