Correction to “Incorporation of 1,3-Free-2,6-Connected Azulene Units into the Backbone of Conjugated Polymers: Improving Proton Responsiveness and Electrical Conductivity’’
Gao, Honglei; Ge, Congwu; Hou, Bin; Xin, Hanshen; Gao, Xike; ACS Macro Letters  (2021) 312–312; doi:10.1021/acsmacrolett.1c00051

data_4518491
_publ_section_title
;
 Correction to &#x201C;Incorporation of 1,3-Free-2,6-Connected Azulene
 Units into the Backbone of Conjugated Polymers: Improving Proton
 Responsiveness and Electrical Conductivity&#x2019;&#x2019;
;
_journal_name_full               'ACS Macro Letters'
_journal_page_first              312
_journal_page_last               312
_journal_paper_doi               10.1021/acsmacrolett.1c00051
_journal_year                    2021
_chemical_formula_moiety         'C49 H52 Br2'
_chemical_formula_sum            'C49 H52 Br2'
_chemical_formula_weight         800.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                73.735(4)
_cell_angle_beta                 80.490(3)
_cell_angle_gamma                80.842(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3204(4)
_cell_length_b                   15.5192(7)
_cell_length_c                   16.4470(10)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.85
_cell_measurement_theta_min      2.60
_cell_volume                     1996.37(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.03
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7287
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.047
_diffrn_reflns_theta_min         2.599
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 32685 reflections, Rint = 0.1165
 (16760 with I > 3sig(I), Rint = 0.1090)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1187
_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^)+(0.0500P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5137
_reflns_number_total             7287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mz1c00051_si_002.cif
_cod_data_source_block           mj20310
_cod_database_code               4518491
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.548(3)
 0.452(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C49-C48
 1.53 with sigma of 0.02
4. Rigid bond restraints
 C48, C49
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16),
 C18(H18), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C30(H30),
  C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              42200
_shelx_hkl_checksum              1263
_olex2_submission_special_instructions 'No special instructions were received'