Diselenolene proligands: reactivity and comparison with their dithiolene congeners
Le Gal, Yann; Roisnel, Thierry; Barrière, Frédéric; Mori, Takehiko; Lorcy, Dominique; New Journal of Chemistry 45 (2021) 8971–8977; doi:10.1039/D1NJ01335A

data_7060611
_publ_section_title
;
 Diselenolene proligands: reactivity and comparison with their dithiolene
 congeners
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8971
_journal_page_last               8977
_journal_paper_doi               10.1039/D1NJ01335A
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 N2 S4 Se2'
_chemical_formula_sum            'C10 H10 N2 S4 Se2'
_chemical_formula_weight         444.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.984(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9196(7)
_cell_length_b                   8.7472(7)
_cell_length_c                   20.8069(19)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5619
_cell_measurement_theta_min      2.5317
_cell_measurement_wavelength     0.710730
_cell_volume                     1419.6(2)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0249491
_diffrn_orient_matrix_UB_12      0.0506747
_diffrn_orient_matrix_UB_13      0.0437004
_diffrn_orient_matrix_UB_21      0.1214802
_diffrn_orient_matrix_UB_22      -0.0360899
_diffrn_orient_matrix_UB_23      0.0055754
_diffrn_orient_matrix_UB_31      0.0325291
_diffrn_orient_matrix_UB_32      0.0959118
_diffrn_orient_matrix_UB_33      -0.0209910
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.532
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+1.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2975
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01335a2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7060610--7060611.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060611
_shelx_res_checksum              45304