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_7060610
_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 Se'
_chemical_formula_sum            'C10 H10 N2 S4 Se'
_chemical_formula_weight         365.40
_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   geom
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.728(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7866(11)
_cell_length_b                   12.3894(9)
_cell_length_c                   12.6125(12)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     1368.3(2)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11626
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.181
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2490
_reflns_number_total             3133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01335a2.cif
_cod_data_source_block           Y524
_cod_depositor_comments
'Adding full bibliography for 7060610--7060611.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060610
_shelx_res_checksum              29828