Crystal structure, Hirshfeld surface analysis and DFT study of 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
Malla, Manzoor Ahmad; Bansal, Ravi; Butcher, Ray J.; Gupta, Sushil K.; Acta Crystallographica Section E 78 (2022) 1–7; doi:10.1107/S2056989021013189

data_2022491
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT study of
 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
;
_journal_coeditor_code           ZL5020
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1107/S2056989021013189
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C70 H70 N8 O4 Se2'
_chemical_formula_moiety         'C70 H70 N8 O4 Se2'
_chemical_formula_sum            'C70 H70 N8 O4 Se2'
_chemical_formula_weight         1245.26
_chemical_name_systematic
2,2''-({[(1<i>E</i>,1'<i>E</i>)-(Diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
_space_group_crystal_system      tetragonal
_space_group_IT_number           117
_space_group_name_Hall           'P -4 -2ab'
_space_group_name_H-M_alt        'P -4 b 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.507(4)
_cell_length_b                   21.507(4)
_cell_length_c                   13.434(4)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.42
_cell_volume                     6214(2)
_computing_cell_refinement
;
SAINT (Bruker 2005)
;
_computing_data_collection
;
APEX2 (Bruker 2005)
;
_computing_data_reduction
;
SAINT (Bruker 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF
(Westrip (2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.965
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0400P)^2^+13.6633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                6090
_reflns_number_total             7696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5020sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022491.cif.'
_cod_original_cell_volume        6214(3)
_cod_database_code               2022491
_cod_database_fobs_code          2022491
_shelx_hkl_checksum              28182
_shelx_res_checksum              50205