Molecular tetrominoes: selective masking of the donor π-face to control the configuration of donor-acceptor complexes.
Sartucci, Jenna L.; Maity, Arindam; Mohanan, Manikandan; Bertke, Jeffery; Kertesz, Miklos; Gavvalapalli, Nagarjuna; Organic & biomolecular chemistry 20 (2022) 375–386; doi:10.1039/d1ob02293h

data_7158425
_publ_section_title
;
 Molecular tetrominoes: selective masking of the donor \p-face to control
 the configuration of donor-acceptor complexes.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              375
_journal_page_last               386
_journal_paper_doi               10.1039/d1ob02293h
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C50 H54 S4'
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;
2021-05-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                76.378(12)
_cell_angle_beta                 89.717(12)
_cell_angle_gamma                89.993(13)
_cell_formula_units_Z            2
_cell_length_a                   9.185(7)
_cell_length_b                   12.053(9)
_cell_length_c                   19.519(14)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.88
_cell_measurement_theta_min      2.82
_cell_volume                     2100(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
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; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            35103
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
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_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
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_refine_ls_R_factor_all          0.2140
_refine_ls_R_factor_gt           0.1047
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             7687
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7158425--7158427.cif.'
_cod_database_code               7158425
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              15482