Synthesis and crystal structures of some bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes
Cole, Wyatt; Hemmingson, Stephanie L.; Eisenberg, Audrey C.; Ulman, Catherine A.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.; Acta Crystallographica Section C 75 (2019) 65–69; doi:10.1107/S2053229618017758

data_2021427
_publ_section_title
;
 Synthesis and crystal structures of some
 bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes
;
_journal_coeditor_code           FN3286
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              65
_journal_page_last               69
_journal_paper_doi               10.1107/S2053229618017758
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C26 H24 N2 O, 2C2 H6 O S'
_chemical_formula_moiety         'C26 H24 N2 O, 2(C2 H6 O S)'
_chemical_formula_sum            'C30 H36 N2 O3 S2'
_chemical_formula_weight         536.73
_chemical_name_systematic
;
2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-6-methylphenol
dimethyl sulfoxide disolvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0917(3)
_cell_length_b                   9.0917(3)
_cell_length_c                   68.392(3)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      71.7315
_cell_measurement_theta_min      2.5842
_cell_volume                     5653.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>,
2009) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'Cu IuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            78707
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Refined as an inversion twin'
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                5266
_reflns_number_total             5288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3286sup1.cif
_cod_data_source_block           IIa
_cod_depositor_comments
'Adding full bibliography for 2021427--2021428.cif.'
_cod_database_code               2021427
_cod_database_fobs_code          2021427
_shelx_hkl_checksum              79036
_shelx_res_checksum              74436