Selenoether macrocyclic chemistry—syntheses and properties of new potentially tridentate and hexadentate Se/O-donor macrocycles
Levason, William; Manning, Joanna M.; Nirwan, Manisha; Ratnani, Raju; Reid, Gillian; Smith, Hayley L.; Webster, Michael; Dalton Transactions  (2008) 3486–3492; doi:10.1039/b718950h

data_7003720
_publ_section_title
;
 Selenoether macrocyclic chemistry---syntheses and properties of new
 potentially tridentate and hexadentate Se/O-donor macrocycles
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3486
_journal_page_last               3492
_journal_paper_doi               10.1039/b718950h
_journal_year                    2008
_chemical_formula_moiety         'C24 H32 O2 Se4'
_chemical_formula_sum            'C24 H32 O2 Se4'
_chemical_formula_weight         668.34
_chemical_name_systematic
;
6,7,17,18-dibenzo-1,12-dioxa-4,9,15,20-tetraselenacyclodocosa-6,17-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-06-24
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.316(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.075(3)
_cell_length_b                   4.8236(12)
_cell_length_c                   28.058(7)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1222.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11967
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.018
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7315
_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    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0925P)^2^+6.5922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                1992
_reflns_number_total             2802
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b718950h.txt
_cod_data_source_block           06mn003_[C24H32O2Se4]
_cod_original_cell_volume        1223.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003720