Synthesis and Electrochromic Properties of New Terpyridine‒Triphenylamine Hybrid Polymers
Fan, Congbin; Ye, Changqing; Wang, Xiaomei; Chen, Zhigang; Zhou, Yuyang; Liang, Zuoqin; Tao, Xutang; Macromolecules 48 (2015) 6465–; doi:10.1021/acs.macromol.5b00493

data_1534094
_publ_section_title
;
 Synthesis and Electrochromic Properties of New
 Terpyridine--Triphenylamine Hybrid Polymers
;
_journal_issue                   18
_journal_name_full               Macromolecules
_journal_page_first              6465
_journal_paper_doi               10.1021/acs.macromol.5b00493
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'Ru (C39 H28 N4)2] 2(N O3), H2 O, C H2 Cl2'
_chemical_formula_sum            'C79 H60 Cl2 N10 O7 Ru'
_chemical_formula_weight         1433.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.968(1)
_cell_angle_beta                 97.219(2)
_cell_angle_gamma                99.105(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6643(14)
_cell_length_b                   15.7605(17)
_cell_length_c                   18.076(2)
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.645
_cell_measurement_theta_min      2.201
_cell_volume                     3370.1(6)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44099
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.745567
_exptl_absorpt_correction_T_min  0.626089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.075
_refine_diff_density_min         -2.415
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         15335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+10.3045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                10410
_reflns_number_total             15335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma5b00493_si_002.cif
_cod_data_source_block           ru_sq
_cod_original_cell_volume        3370.2(6)
_cod_database_code               1534094
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              61320
_shelx_hkl_checksum              87607
_shelx_fab_checksum              90521