Extended shortwave infrared absorbing antiaromatic fluorenium-indolizine chromophores.
Meador, William E.; Saucier, Matthew A.; Tucker, Max R.; Kruse, Nicholas A.; Mobley, Alexander J.; Brower, Connor R.; Parkin, Sean R.; Clark, Kensha M.; Hammer, Nathan I.; Tschumper, Gregory S.; Delcamp, Jared H.; Chemical science 15 (2024) 12349–12360; doi:10.1039/d4sc00733f

data_1572126
_publ_section_title
;
 Extended shortwave infrared absorbing antiaromatic fluorenium-indolizine
 chromophores.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12349
_journal_page_last               12360
_journal_paper_doi               10.1039/d4sc00733f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C49 H35 N2), 2(F6 P), C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C104 H83 F12 N5 O P2'
_chemical_formula_weight         1708.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/2 and CIFFIX'
_audit_update_record
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2024-01-30 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9593(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2201(2)
_cell_length_b                   18.5131(7)
_cell_length_c                   31.5422(9)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.61
_cell_measurement_theta_min      2.80
_cell_volume                     4215.5(2)
_computing_cell_refinement       '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_data_reduction        '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2019/2</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42574
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.267
_diffrn_reflns_theta_min         2.802
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       shard
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8167
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1480P)^2^+2.6510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5527
_reflns_number_total             8167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00733f2.cif
_cod_data_source_block           c23007
_cod_depositor_comments          'Adding full bibliography for 1572126.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572126
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.989
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount, scan truncation etc. These account, by and large, for the difference 
between SHELX estimates of Tmin and Tmax and the _exptl_absorpt_correction_ 
values. 
;
_shelx_res_checksum              52056