Effect of Conjugation Length and Metal-Backbone Interactions on Charge Transport Properties of Conducting Metallopolymers
Nguyen, Minh T.; Jones, Richard A.; Holliday, Bradley; Polym. Chem.  (2017) –; doi:10.1039/C7PY00673J

data_1546308
_publ_section_title
;
 Effect of Conjugation Length and Metal-Backbone Interactions on Charge
 Transport Properties of Conducting Metallopolymers
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY00673J
_journal_year                    2017
_chemical_formula_sum            'C35 H28 N2 Ni O2 S4'
_chemical_formula_weight         695.54
_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
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.44
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5151(37)
_cell_length_b                   35.3340(164)
_cell_length_c                   11.4224(55)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2014
_cell_measurement_theta_min      1.7290
_cell_volume                     3033(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_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  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20776
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'The Rigaku Corporation, Tokyo, Japan'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3926
_reflns_number_total             5274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7py00673j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3032.9966(2000)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1546308