Pillararene-enriched linear conjugated polymer materials with thiazolo[5,4-<i>d</i>]thiazole linkages for photocatalysis.
Li, Zheng; Li, Lu; Wang, Yan; Yang, Ying-Wei; Chemical communications (Cambridge, England) 57 (2021) 6546–6549; doi:10.1039/d1cc02373j

data_7128407
_publ_section_title
;
 Pillararene-enriched linear conjugated polymer materials with
 thiazolo[5,4-<i>d</i>]thiazole linkages for photocatalysis.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6546
_journal_page_last               6549
_journal_paper_doi               10.1039/d1cc02373j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C57 H54 O10, C H Cl3, C6 H14'
_chemical_formula_sum            'C64 H69 Cl3 O10'
_chemical_formula_weight         1104.54
_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     direct
_audit_creation_date             2021-03-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.6388(14)
_cell_angle_beta                 89.2490(14)
_cell_angle_gamma                88.2990(12)
_cell_formula_units_Z            2
_cell_length_a                   12.0838(7)
_cell_length_b                   15.3449(9)
_cell_length_c                   16.0627(10)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.811
_cell_measurement_theta_min      2.201
_cell_volume                     2963.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16545
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.212
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4171
_reflns_number_total             11749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02373j2.cif
_cod_data_source_block           k020m
_cod_depositor_comments
;
          Adding full bibliography for 7128407.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H138 Cl6 O20'
_cod_original_formula_weight         2209.08
_cod_original_formula_moiety         '2(C57 H54 O10), 2(C H Cl3), 2(C6 H14)'
_cod_original_formula_units_Z            1
_cod_database_code               7128407
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Restrained distances
 C1AA-C50
 1.5 with sigma of 0.02
 H50A-C50
 0.96 with sigma of 0.02
 C50-H50B
 0.96 with sigma of 0.02
 C50-H50C
 0.96 with sigma of 0.02
 C0AA-O8
 1 with sigma of 0.02
 C65-C78
 1.5 with sigma of 0.02
 C78-C65
 1.6 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C53(H53A,H53B), C65(H65A,H65B), C78(H78A,H78B), C1AA(H1AA,H1AB)
2.c Me refined with riding coordinates and stretchable bonds:
 C50(H50A,H50B,H50C)
2.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C22(H22), C24(H24), C28(H28), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C48(H48), C56(H56), C63(H63), C66(H66), C68(H68),
  C59(H59), C67(H67), C71(H71), C72(H72), C0AA(H0AA)
2.e Fitted hexagon refined as free rotating group:
 C68(C47,C59,C67,C62,C71)
2.f Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,
 H64B,H64C), C74(H74A,H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'