Organoselenium(II) halides containing the pincer 2,6-(Me2NCH2)2C6H3 ligand‒an experimental and theoretical investigation.
Pop, Alexandra; Silvestru, Anca; Juárez-Pérez, Emilio José; Arca, Massimiliano; Lippolis, Vito; Silvestru, Cristian; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2221–2233; doi:10.1039/c3dt52886c

data_7028852
_publ_section_title
;
 Organoselenium(II) halides containing the pincer 2,6-(Me2NCH2)2C6H3
 ligand--an experimental and theoretical investigation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2221
_journal_page_last               2233
_journal_paper_doi               10.1039/c3dt52886c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C12 H19 N2 Se, Cl, 2(H2 O)''
_chemical_formula_sum            'C12 H23 Cl N2 O2 Se'
_chemical_formula_weight         341.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-11-06T16:03:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.378(3)
_cell_angle_beta                 70.513(3)
_cell_angle_gamma                87.642(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7651(14)
_cell_length_b                   9.6342(18)
_cell_length_c                   11.281(2)
_cell_measurement_reflns_used    3257
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.63
_cell_volume                     781.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8347
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    2.57
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2000.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.8580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2890
_reflns_number_total             3175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52886c.txt
_cod_data_source_block           187alb
_cod_original_cell_volume        781.8(3)
_cod_database_code               7028852
_restr_special_details
;
 The same isotropic or anisotropic displacement parameters were used for O1 and 
 Cl1, and O2 and Cl2, respectively 
;