Telechelic Helical Poly(quinoxaline-2,3-diyl)s Containing a Structurally Defined, Circularly Polarized Luminescent Terquinoxaline Core: Synthesis by Core-Initiated Bidirectional Living Polymerization
Kuriyama, Shogo; Nagata, Yuuya; Suginome, Michinori; ACS Macro Letters 8 (2019) 479–; doi:10.1021/acsmacrolett.9b00165

data_4515180
_publ_section_title
;
 Telechelic Helical Poly(quinoxaline-2,3-diyl)s Containing a Structurally
 Defined, Circularly Polarized Luminescent Terquinoxaline Core: Synthesis
 by Core-Initiated Bidirectional Living Polymerization
;
_journal_issue                   4
_journal_name_full               'ACS Macro Letters'
_journal_page_first              479
_journal_paper_doi               10.1021/acsmacrolett.9b00165
_journal_volume                  8
_journal_year                    2019
_chemical_formula_sum            'C102 H108 Cl2 N6 O2 P4 Pd2 S2'
_chemical_formula_weight         1921.64
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                81.0382(8)
_cell_angle_beta                 77.9769(8)
_cell_angle_gamma                89.6204(9)
_cell_formula_units_Z            2
_cell_length_a                   14.5738(4)
_cell_length_b                   18.0601(5)
_cell_length_c                   18.5802(5)
_cell_measurement_reflns_used    54057
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.995
_cell_volume                     4723.0(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7236
_refine_diff_density_max         2.010
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         21554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+6.8460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17391
_reflns_number_total             21554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1c.cif
_cod_data_source_block           1c
_cod_database_code               4515180
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              86202
_shelx_hkl_checksum              59273