Design, Synthesis, and Study of Main Chain Poly(N-Heterocyclic Carbene) Complexes: Applications in Electrochromic Devices
Adam B. Powell; Christopher W. Bielawski; Alan H. Cowley; Journal of the American Chemical Society 132 (2010) 10184–10194; doi:10.1021/ja104051x

data_4102706
_publ_section_title
;
 Design, Synthesis, and Study of Main Chain Poly(N-Heterocyclic Carbene)
 Complexes: Applications in Electrochromic Devices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10184
_journal_page_last               10194
_journal_paper_doi               10.1021/ja104051x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C39 H36 N2 S5'
_chemical_formula_sum            'C39 H36 N2 S5'
_chemical_formula_weight         693.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.286(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.114(3)
_cell_length_b                   26.755(6)
_cell_length_c                   10.005(2)
_cell_measurement_reflns_used    32617
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3607.4(13)
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor.  T. Higashi (2001).  The Rigaku Corporation.  Takyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0463P)^2^+2.6047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                3596
_reflns_number_total             6338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104051x_si_005.cif
_cod_data_source_block           shelxl
_cod_database_code               4102706