Synthesis and exceptional operational durability of polyaniline-inspired conductive ladder polymers.
Leng, Mingwan; Koripally, Nandu; Huang, Junjie; Vriza, Aikaterini; Lee, Kyeong Yeon; Ji, Xiaozhou; Li, Chenxuan; Hays, Megan; Tu, Qing; Dunbar, Kim; Xu, Jie; Ng, Tse Nga; Fang, Lei; Materials horizons 10 (2023) 4354–4364; doi:10.1039/d3mh00883e

data_1569527
_publ_section_title
;
 Synthesis and exceptional operational durability of polyaniline-inspired
 conductive ladder polymers.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              4354
_journal_page_last               4364
_journal_paper_doi               10.1039/d3mh00883e
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C52 H48 N2 O4'
_chemical_formula_sum            'C52 H48 N2 O4'
_chemical_formula_weight         764.92
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g4qq2
_audit_creation_date             2023-02-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.631(2)
_cell_angle_beta                 77.512(2)
_cell_angle_gamma                74.361(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1190(4)
_cell_length_b                   13.7179(5)
_cell_length_c                   15.1622(6)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.095
_cell_measurement_theta_min      3.004
_cell_volume                     1966.56(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.267
_diffrn_reflns_theta_min         3.004
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.5856
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0816P)^2^+0.5341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6063
_reflns_number_total             7459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00883e2.cif
_cod_data_source_block           lf_ml2omesm
_cod_depositor_comments
'Adding full bibliography for 1569527--1569529.cif.'
_cod_database_code               1569527
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C52 \\sim O4-C52A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C21A
\\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C24) = Uanis(C24A)
Uanis(C21) = Uanis(C21A)
Uanis(C27) = Uanis(C27A)
Uanis(C52A) = Uanis(C52)
4. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26, C27, C21A, C22A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{C21, C22, C23, C24, C25, C26, C27} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21A, C22A, C23A, C24A, C25A, C26A, C27A}
6. Others
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=FVAR(1)
7.a Riding coordinates:
 N1(H1), N2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C12(H12), C18(H18), C19(H19), C22(H22), C23(H23),
 C25(H25), C26(H26), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C29(H29),
 C30(H30), C32(H32), C33(H33), C38(H38), C39(H39), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49)
7.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F)
;
_shelx_res_checksum              53248
_olex2_submission_original_sample_id LFB_ML_230202_V_2OMeSM
_olex2_submission_special_instructions 'No special instructions were received'