The Marriage of Metallacycle Transfer Chemistry with Suzuki-Miyaura Cross-Coupling To Give Main Group Element-Containing Conjugated Polymers
Gang He; Le Kang; William Torres Delgado; Olena Shynkaruk; Michael J. Ferguson; Robert McDonald; Eric Rivard; Journal of the American Chemical Society 135 (2013) 5360–5363; doi:10.1021/ja402242z

data_4119573
_publ_contact_author_address
;
Department of Chemistry
University of Alberta
Edmonton
AB T6G 2G2
CANADA
;
_publ_contact_author_email       ERIVARD@UALBERTA.CA
_publ_contact_author_name        'E. Rivard'
_publ_section_title
;
 The Marriage of Metallacycle Transfer Chemistry with Suzuki-Miyaura
 Cross-Coupling To Give Main Group Element-Containing Conjugated Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5360
_journal_page_last               5363
_journal_paper_doi               10.1021/ja402242z
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C38 H48 S2 Zr'
_chemical_formula_sum            'C38 H48 S2 Zr'
_chemical_formula_weight         660.10
_chemical_name_common            7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1582(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.7722(5)
_cell_length_b                   9.01010(10)
_cell_length_c                   20.3354(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.51
_cell_measurement_theta_min      4.42
_cell_volume                     6812.29(16)
_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    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22309
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+6.4980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                5424
_reflns_number_total             6336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja402242z_si_002_1.cif
_cod_data_source_block           riv11b0
_cod_original_cell_volume        6812.29(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4119573