Exploring the significance of packing modes and 3D framework sizes and utilizing three chlorine-mediated acceptors and the “like dissolves like” approach for achieving an efficiency over 19%
Lai, Hanjian; Chen, Hui; Chen, Zi-Yi; Lang, Yongwen; Zhu, Yulin; Zhang, Shi-Tong; Lai, Xue; Tan, Pu; Zhang, Yuanzhu; Yang, Bing; Li, Gang; He, Feng; Energy & Environmental Science 16 (2023) 5944–5955; doi:10.1039/D3EE01690K

data_1570145
_publ_section_title
;
 Exploring the significance of packing modes and 3D framework sizes and
 utilizing three chlorine-mediated acceptors and the &#x201C;like
 dissolves like&#x201D; approach for achieving an efficiency over 19%
;
_journal_issue                   12
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              5944
_journal_page_last               5955
_journal_paper_doi               10.1039/D3EE01690K
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'C98 H56 Cl4 N4 O2 S4, 2(C7 H8)'
_chemical_formula_sum            'C112 H72 Cl4 N4 O2 S4'
_chemical_formula_weight         1775.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.543(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7351(7)
_cell_length_b                   19.5191(17)
_cell_length_c                   26.799(2)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.689
_cell_measurement_theta_min      2.804
_cell_volume                     4529.7(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.495
_diffrn_reflns_theta_max         50.495
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     395
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.3004
_refine_ls_R_factor_gt           0.1620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3196
_refine_ls_wR_factor_ref         0.4253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1664
_reflns_number_total             4759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ee01690k2.cif
_cod_data_source_block           itic_4cl_sq
_cod_depositor_comments
'Adding full bibliography for 1570145--1570149.cif.'
_cod_original_cell_volume        4529.7(7)
_cod_database_code               1570145
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.643
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C37-C47 = C47-C46
 1.54 with sigma of 0.01
 C37-C46
 2.45 with sigma of 0.01
 C33-C38 = C38-C45
 1.54 with sigma of 0.01
 C25-C10
 1.4 with sigma of 0.02
 C45-C99
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C37, C47, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim S1 \\sim C2 \\sim C35 \\sim C1 \\sim C24 \\sim C12 \\sim C19 \\sim
C21 \\sim C23 \\sim S2 \\sim C10 \\sim C4 \\sim C9 \\sim C29 \\sim C22 \\sim
C11 \\sim C25 \\sim C3 \\sim C5 \\sim C28 \\sim C30 \\sim C34 \\sim C17 \\sim
C26 \\sim O005 \\sim C18 \\sim C8 \\sim C6 \\sim C27 \\sim C31 \\sim C16 \\sim
C20 \\sim C36 \\sim C13 \\sim C7 \\sim C32 \\sim C15 \\sim N1 \\sim N2 \\sim
C14 \\sim C37 \\sim C33 \\sim Cl1 \\sim C47 \\sim C38 \\sim C46 \\sim C45:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.04
C44 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C33 \\sim C38 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C37(H37A,H37B), C38(H38A,H38B), C45(H45A,H45B), C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C16(H16), C19(H19), C27(H27),
 C28(H28), C30(H30), C31(H31), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
5.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C13(C14,C15,C16,C17,C18), C27(C28,C29,C30,C31,C32),
 C39(C40,C41,C42,C43,C44)
5.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
;
_shelx_res_checksum              73184
_shelx_fab_checksum              92631
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'