Assessing the effects of covalent, dative and halogen bonds on the electronic structure of selenoamides
Ciancaleoni, Gianluca; Marchetti, Fabio; Santi, Claudio; Merlino, Orsola; Zacchini, Stefano; New Journal of Chemistry 46 (2022) 10568–10576; doi:10.1039/D2NJ01421A

data_7061478
_publ_section_title
;
 Assessing the effects of covalent, dative and halogen bonds on the
 electronic structure of selenoamides
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10568
_journal_page_last               10576
_journal_paper_doi               10.1039/D2NJ01421A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C27 H11 B F15 N Se'
_chemical_formula_weight         724.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                69.146(2)
_cell_angle_beta                 70.282(2)
_cell_angle_gamma                76.363(3)
_cell_formula_units_Z            4
_cell_length_a                   12.9884(9)
_cell_length_b                   14.0613(10)
_cell_length_c                   16.1245(12)
_cell_measurement_reflns_used    12105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8515
_cell_measurement_theta_min      2.399
_cell_volume                     2568.1(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33693
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1170 (selected reflections only, before parameter refinement)
 R(int) =  0.0662 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0458P)^2^+3.3164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             10045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01421a2.cif
_cod_data_source_block           p-1_tw
_cod_depositor_comments          'Adding full bibliography for 7061478.cif.'
_cod_database_code               7061478
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.796
_shelx_res_checksum              23247