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_4515181
_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            'C46 H34 Cl2 N4 O2'
_chemical_formula_weight         745.67
_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                107.362(6)
_cell_angle_beta                 94.593(5)
_cell_angle_gamma                102.557(5)
_cell_formula_units_Z            2
_cell_length_a                   9.341(4)
_cell_length_b                   12.431(5)
_cell_length_c                   16.645(7)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1778.7(13)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15184
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.095
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0447P)^2^+1.8230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5484
_reflns_number_total             7593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            S3.cif
_cod_data_source_block           S3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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_database_code               4515181
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              5838
_shelx_hkl_checksum              99436