Homoselenacalix[n]arenes.
Thomas, Joice; Maes, Wouter; Robeyns, Koen; Ovaere, Margriet; Van Meervelt, Luc; Smet, Mario; Dehaen, Wim; Organic letters 11 (2009) 3040–3043; doi:10.1021/ol901044m

data_1503999
_publ_section_title
;
 Homoselenacalix[n]arenes.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3040
_journal_page_last               3043
_journal_paper_doi               10.1021/ol901044m
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C78 H108 O6 Se6'
_chemical_formula_sum            'C78 H108 O6 Se6'
_chemical_formula_weight         1615.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                83.135(4)
_cell_angle_beta                 88.746(3)
_cell_angle_gamma                87.532(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9877(5)
_cell_length_b                   12.0647(7)
_cell_length_c                   15.8791(8)
_cell_measurement_reflns_used    33505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.26
_cell_measurement_theta_min      2.80
_cell_volume                     1897.66(17)
_computing_cell_refinement       'Bruker SAINT (SAINT, 1997)'
_computing_data_collection       'Bruker SMART (SMART, 1997)'
_computing_data_reduction        'Bruker SAINT (SAINT, 1997)'
_computing_molecular_graphics    'PLUTON (Spek, 1998)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33088
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         71.26
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (SADABS, 1997)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.0136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5419
_reflns_number_total             7000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901044m_si_003.cif
_cod_data_source_block           wim94
_cod_database_code               1503999