Selenoether macrocyclic chemistry–syntheses and ligand properties of new small-ring Se3- and Se2N-donor macrocycles
Levason, William; Manning, Joanna M.; Reid, Gillian; Tuggey, Matthew; Webster, Michael; Dalton Transactions  (2009) 4569–4577; doi:10.1039/b900321e

data_7001413
_publ_section_title
;
 Selenoether macrocyclic chemistry--syntheses and ligand properties of
 new small-ring Se3- and Se2N-donor macrocycles
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4569
_journal_page_last               4577
_journal_paper_doi               10.1039/b900321e
_journal_year                    2009
_chemical_formula_moiety         'C15 H15 N Se2'
_chemical_formula_sum            'C15 H15 N Se2'
_chemical_formula_weight         367.20
_chemical_name_systematic
;
3,12-diselena-18-aza-tricyclo[12.3.1.0^5,10^]octadeca-
1(17),5,7,9,14(18),15-hexaene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-05-01
_audit_creation_method           'SHELXL-97 + hand edit'
_audit_update_record             '2008-06-27 added systematic name'
_cell_angle_alpha                100.295(15)
_cell_angle_beta                 90.724(10)
_cell_angle_gamma                105.652(10)
_cell_formula_units_Z            2
_cell_length_a                   8.368(2)
_cell_length_b                   8.925(2)
_cell_length_c                   9.562(3)
_cell_measurement_reflns_used    10475
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     675.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11910
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.457
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+6.3166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2377
_reflns_number_total             3074
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b900321e.txt
_cod_data_source_block           07jmm001p
_cod_database_code               7001413