Direct insights into metal-induced conductivity enhancement in conducting metallopolymers
Minh T. Nguyen; Bradley J. Holliday; Chem.Commun. 51 (2015) 8610–; doi:10.1039/C5cc01719J

data_7117151
_publ_section_title
;
 Direct insights into metal-induced conductivity enhancement in conducting
 metallopolymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              8610
_journal_paper_doi               10.1039/C5cc01719J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C51 H50 N2 O2 S6'
_chemical_formula_sum            'C51 H50 N2 O2 S6'
_chemical_formula_weight         915.29
_chemical_name_systematic
N,N?-((2,2?-dimethyl)propyl)bis(3',4'-diethyl-[2,2':5',2''-terthiophen]-5-yl)salcylidenimine
_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
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5950(55)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.2150(82)
_cell_length_b                   14.1010(31)
_cell_length_c                   9.6190(21)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5281
_cell_measurement_theta_min      2.1945
_cell_volume                     5014.3(19)
_computing_cell_refinement       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep3v2 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21154
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0905P)^2^+5.0699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                2828
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01719j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117151