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_1503998
_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         'C52 H72 O4 Se4, 2(C H Cl3)'
_chemical_formula_sum            'C54 H74 Cl6 O4 Se4'
_chemical_formula_weight         1315.67
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.2866(3)
_cell_length_b                   28.2866(3)
_cell_length_c                   14.7993(3)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.028
_cell_measurement_theta_min      3.125
_cell_volume                     11841.4(3)
_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 .990
_diffrn_measured_fraction_theta_max .990
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51731
_diffrn_reflns_theta_full        71.32
_diffrn_reflns_theta_max         71.32
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.780
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.3045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (SADABS, 1997)'
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .729
_refine_diff_density_min         -.464
_refine_diff_density_rms         .093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                4832
_reflns_number_total             5701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901044m_si_002.cif
_cod_data_source_block           wim90-1
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1503998