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_4001696
_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         'C58.50 H41 B2 Cl1 Co1 N6 O6 S4'
_chemical_formula_sum            'C58.5 H41 B2 Cl Co N6 O6 S4'
_chemical_formula_weight         1168.28
_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
_audit_creation_date             10-09-02
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                116.461(2)
_cell_angle_beta                 94.512(2)
_cell_angle_gamma                99.807(2)
_cell_formula_units_Z            4
_cell_length_a                   13.7022(14)
_cell_length_b                   20.271(2)
_cell_length_c                   22.131(2)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     5338.8(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            117237
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         30.128
_diffrn_reflns_theta_min         1.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.26
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9525
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         30930
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0305145
_refine_ls_shift/su_mean         0.0005930
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +18.96P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2793
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.2793
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              25
_reflns_limit_k_min              -28
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                12640
_reflns_number_total             30930
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      662.18
_oxford_refine_ls_r_factor_ref   0.1526
_oxford_refine_ls_scale          0.040759(6)
_oxford_reflns_number_all        30930
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mo_10086_0m in P-1'
_cod_data_source_file            cm302361p_si_002.cif
_cod_data_source_block           10086
_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_cell_volume        5338.6(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58.50 H41 B2 Cl1 Co1 N6 O6 S4'
_cod_database_code               4001696