Synthesis and Solution Properties of a Rigid Helical Star Polymer: Three-Arm Star Poly(quinoxaline-2,3-diyl)
Hasegawa, Hirokazu; Nagata, Yuuya; Terao, Ken; Suginome, Michinori; Macromolecules 50 (2017) 7491–; doi:10.1021/acs.macromol.7b01797

data_1547453
_publ_section_title
;
 Synthesis and Solution Properties of a Rigid Helical Star Polymer:
 Three-Arm Star Poly(quinoxaline-2,3-diyl)
;
_journal_issue                   19
_journal_name_full               Macromolecules
_journal_page_first              7491
_journal_paper_doi               10.1021/acs.macromol.7b01797
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C72 H81 I3 P6 Pd3'
_chemical_formula_weight         1832.08
_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-2014/7
_cell_angle_alpha                91.535(2)
_cell_angle_beta                 96.019(2)
_cell_angle_gamma                96.156(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3750(3)
_cell_length_b                   24.8890(7)
_cell_length_c                   32.6086(10)
_cell_measurement_reflns_used    37223
_cell_measurement_temperature    451(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      0.69
_cell_volume                     7517.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      451(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_wavelength     0.78207
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55790
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         0.691
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.5066
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00093(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         25496
_refine_ls_number_restraints     724
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+86.5592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14961
_reflns_number_total             25496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01797_si_002.cif
_cod_data_source_block           10_sqd
_cod_depositor_comments          'Adding full bibliography for 1547453.cif.'
_cod_database_code               1547453
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              35618
_shelx_hkl_checksum              97051