Charge Injection and Transport in Metal-Containing Conducting Polymers: Spectroelectrochemical Mapping of Redox Activities
Liu, Wenjun; Huang, Weijie; Chen, Chun-Hsing; Pink, Maren; Lee, Dongwhan; Chemistry of Materials 24 (2012) 3650–; doi:10.1021/cm302361p

data_4001697
_publ_section_title
;
 Charge Injection and Transport in Metal-Containing Conducting Polymers:
 Spectroelectrochemical Mapping of Redox Activities
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3650
_journal_paper_doi               10.1021/cm302361p
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'C58 H40 B2 Co N6 O6 S4, C16 H36 N, C7 H8'
_chemical_formula_sum            'C81 H84 B2 Co N7 O6 S4'
_chemical_formula_weight         1460.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.921(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.843(4)
_cell_length_b                   16.346(3)
_cell_length_c                   22.790(4)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.35
_cell_volume                     7318(2)
_computing_cell_refinement       'APEX II v2009.5.0 (Bruker, 2010)'
_computing_data_collection       'APEX II v2009.5.0 (Bruker, 2010)'
_computing_data_reduction        'APEX II v2009.5.0 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
'0.30 degree frames measured for 30 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50424
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13549
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+27.5274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                8572
_reflns_number_total             13549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm302361p_si_003.cif
_cod_data_source_block           11003
_cod_original_cell_volume        7319(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001697