Proton-assisted seven-electron acceptor properties of di-iso-propylphenyl-bis-iminoacenaphthene.
Khrizanforova, Vera V.; Fayzullin, Robert R.; Morozov, Vladimir I.; Budnikova, Yulia H.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11659–11663; doi:10.1039/d4dt01039f

data_7716474
_publ_section_title
;
 Proton-assisted seven-electron acceptor properties of
 di-iso-propylphenyl-bis-iminoacenaphthene.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11659
_journal_page_last               11663
_journal_paper_doi               10.1039/d4dt01039f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H44 N2'
_chemical_formula_sum            'C36 H44 N2'
_chemical_formula_weight         504.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3688(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7686(3)
_cell_length_b                   21.0525(6)
_cell_length_c                   15.3129(4)
_cell_measurement_reflns_used    46548
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.37
_cell_volume                     3036.54(15)
_computing_cell_refinement       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_reduction        'APEX4 v2021.10-0 (Bruker AXS)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            156464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'microfocus Mo X-ray tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined by point group 2/m for scaling and error model
 Mean and maximum errors in direction cosine check function =   0.000   0.003
 Restraint esd for equal adjacent scale factors =  0.0050
 Maximum odd and even orders for spherical harmonics =   1   4

 wR2(int) =  0.1350 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0639 (selected reflections only, after parameter refinement)

  165542 total and  10659 unique reflections assuming Friedel's law
 Reflections rejected for which |I-<I>|/su >   3.00
 where:  su^2 = sigma(I)^2 + (  0.04000 <I>)^2  (sigma(I) from SAINT)

  164027 total and  10657 unique reflections left after |I-<I>|/su test
 su^2 = [K*sigma(I)]^2 + [g<I>]^2  where sigma(I) is from SAINT

 Error model 5: refine all K and overall g
 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1  24.0  0.0550  0.229 - 0.402  0.997 - 1.043  0.956  0.0283  35.3   19128   12317
   2  24.0  0.0510  0.173 - 0.299  0.997 - 1.040  0.959  0.0283  35.3   19102   12959
   3  24.0  0.0558  0.239 - 0.386  0.997 - 1.036  0.973  0.0283  35.3   18631   11873
   4  24.0  0.0499  0.183 - 0.298  0.997 - 1.041  0.954  0.0283  35.3   19791   13276
   5 -24.0  0.0482  0.174 - 0.284  0.997 - 1.041  0.940  0.0283  35.3   18831   12858
   6  24.0  0.0500  0.156 - 0.232  0.997 - 1.033  0.939  0.0283  35.3   20415   13910
   7  24.0  0.0531  0.181 - 0.351  0.999 - 1.043  1.002  0.0283  35.3   18323   12276
   8   0.0  0.0641  0.253 - 0.331  0.997 - 1.035  1.053  0.0283  35.3   15048    9882
   9   0.0  0.0660  0.196 - 0.430  0.997 - 1.042  1.033  0.0283  35.3   14758    9642

  164027 Corrected reflections written to file hkl
 Estimated minimum and maximum transmission:  0.9141  0.9587
 Additional spherical absorption correction applied with mu*r =  0.0200
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.296
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         9244
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0707P)^2^+1.3284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7612
_reflns_number_total             9244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01039f2.cif
_cod_data_source_block           khriz048
_cod_depositor_comments
'Adding full bibliography for 7716473--7716476.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716474
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              36578
_shelx_hkl_checksum              5478