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_1570148
_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         'C76 H56 Cl4 N8 O2 S5, C O'
_chemical_formula_sum            'C77 H56 Cl4 N8 O3 S5'
_chemical_formula_weight         1443.39
_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
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.168(11)
_cell_angle_beta                 104.322(9)
_cell_angle_gamma                107.723(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4138(19)
_cell_length_b                   18.519(4)
_cell_length_c                   20.916(3)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.28
_cell_measurement_theta_min      2.62
_cell_volume                     3983.3(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.932
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56363
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        45.000
_diffrn_reflns_theta_max         45.000
_diffrn_reflns_theta_min         2.232
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1532
_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^)+(0.1000P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3562
_refine_ls_wR_factor_ref         0.3802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6050
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ee01690k2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1570145--1570149.cif.'
_cod_original_cell_volume        3983.4(12)
_cod_database_code               1570148
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C02G-C02E
 1.6 with sigma of 0.02
 C02M-C02K
 1.6 with sigma of 0.02
 C90-C02A = C02P-C02G
 1.6 with sigma of 0.02
 C3-C10
 1.6 with sigma of 0.02
 C02I-C02F = C02O-C02I
 1.6 with sigma of 0.02
 O1-C10
 2.2 with sigma of 0.02
 C2-C10
 2.2 with sigma of 0.02
 H01P-H01J
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C90) \\sim Ueq, Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C025) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(C3)
Uanis(C02G) = Uanis(C02E)
Uanis(C02A) = Uanis(C90)
Uanis(C02K) = Uanis(C01W)
Uanis(C02O) = Uanis(C02F) = Uanis(C02I)
Uanis(C028) = Uanis(C026)
Uanis(C01Y) = Uanis(C02A)
Uanis(C02K) = Uanis(C02M)
Uanis(C026) = Uanis(C02E)
Uanis(C021) = Uanis(C024)
Uanis(C027) = Uanis(C024)
Uanis(C022) = Uanis(C02F)
4.a Ternary CH refined with riding coordinates:
 C01X(H01X), C022(H022)
4.b Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01H(H01C,H01D), C01M(H01E,H01F), C01R(H01G,H01H), C01T(H01I,
 H01J), C01W(H01K,H01M), C01Y(H01N,H01O), C01Z(H01P,H01Q), C020(H02A,H02B),
 C021(H02C,H02D), C024(H02E,H02F), C025(H02G,H02H), C026(H02I,H02J), C027(H02K,
 H02L), C028(H02M,H02N), C02A(H02O,H02P), C02B(H02Q,H02R), C02E(H02S,H02T),
 C02F(H02U,H02V), C02G(H02W,H02X), C02I(H02Y,H), C02K(H02Z,HA), C02O(H02,HB),
 C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00L), C00Z(H00Z), C01L(H01L), C01V(H01V)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              72105
_shelx_fab_checksum              44318
_olex2_submission_special_instructions 'No special instructions were received'