Chiroptical Properties of Indolenine Squaraines with a Stereogenic Center at Close Proximity.
Selby, Joshua; Holzapfel, Marco; Lombe, Blaise Kimbadi; Schmidt, David; Krause, Ana-Maria; Würthner, Frank; Bringmann, Gerhard; Lambert, Christoph; The Journal of organic chemistry 85 (2020) 12227–12242; doi:10.1021/acs.joc.0c01422

data_4038794
_publ_section_title
;
 Chiroptical Properties of Indolenine Squaraines with a Stereogenic Center
 at Close Proximity.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12227
_journal_page_last               12242
_journal_paper_doi               10.1021/acs.joc.0c01422
_journal_volume                  85
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C41 H48 N4 O'
_chemical_formula_sum            'C41 H48 N4 O'
_chemical_formula_weight         612.83
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5152(11)
_cell_length_b                   8.1909(7)
_cell_length_c                   18.3478(16)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      2.55
_cell_volume                     1773.3(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37269
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         2.554
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 3053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0619P)^2^+0.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                6826
_reflns_number_total             6912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01422_si_003.cif
_cod_data_source_block           JFS0715
_cod_depositor_comments
'Adding full bibliography for 4038793--4038794.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038794
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35592
_shelx_hkl_checksum              88916