Electronic communication across N-linked unconjugated polymers: important insight into the charge transfer processes of polyaniline
Xiaorong Wang; Daniel Fortin; Gessie Brisard; Pierre D. Harvey; Chem.Commun. 50 (2014) 350–; doi:10.1039/c3cc47092j

data_7110192
_publ_section_title
;
 Electronic communication across N-linked unconjugated polymers: important
 insight into the charge transfer processes of polyaniline
;
_journal_name_full               Chem.Commun.
_journal_page_first              350
_journal_paper_doi               10.1039/c3cc47092j
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C51 H49 I6 N11 O7'
_chemical_formula_sum            'C17 H12 I2 N2 O2'
_chemical_formula_weight         530.09
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-06-18T13:47:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.230(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.385(4)
_cell_length_b                   4.1207(6)
_cell_length_c                   15.706(2)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4757
_cell_measurement_theta_min      2.8483
_cell_measurement_wavelength     0.71073
_cell_volume                     1626.0(4)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.60934E-2
_diffrn_orient_matrix_UB_12      0.720867E-1
_diffrn_orient_matrix_UB_13      -0.188379E-1
_diffrn_orient_matrix_UB_21      0.378169E-1
_diffrn_orient_matrix_UB_22      0.336257E-1
_diffrn_orient_matrix_UB_23      0.609903E-1
_diffrn_orient_matrix_UB_31      0.763203E-1
_diffrn_orient_matrix_UB_32      -0.513865E-2
_diffrn_orient_matrix_UB_33      -0.895358E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10563
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.647
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+6.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2395
_reflns_number_total             2602
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc47092j.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7110192