Homoselenacalix[4]arenes: synthetic exploration and metallosupramolecular chemistry.
Thomas, Joice; Dobrzańska, Liliana; Van Hecke, Kristof; Sonawane, Mahendra P.; Robeyns, Koen; Van Meervelt, Luc; Woźniak, Krzysztof; Smet, Mario; Maes, Wouter; Dehaen, Wim; Organic & biomolecular chemistry 10 (2012) 6526–6536; doi:10.1039/c2ob25760b

data_7152524
_publ_section_title
;
 Homoselenacalix[4]arenes: synthetic exploration and metallosupramolecular
 chemistry.
;
_journal_issue                   32
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6526
_journal_page_last               6536
_journal_paper_doi               10.1039/c2ob25760b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C52 H72 Ag O4 Se4, F6 P'
_chemical_formula_sum            'C52 H72 Ag F6 O4 P Se4'
_chemical_formula_weight         1329.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 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            2
_cell_length_a                   13.994(2)
_cell_length_b                   13.994(2)
_cell_length_c                   14.223(3)
_cell_measurement_reflns_used    2948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0841
_cell_measurement_theta_min      2.8596
_cell_volume                     2785.3(8)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11491
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.3888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                1461
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25760b.txt
_cod_data_source_block           16
_cod_original_cell_volume        2785.4(8)
_cod_database_code               7152524