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_7152521
_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         'C63 H84 O9 Se6, 2(C H Cl3)'
_chemical_formula_sum            'C65 H86 Cl6 O9 Se6'
_chemical_formula_weight         1697.80
_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                109.7050(10)
_cell_angle_beta                 98.3310(10)
_cell_angle_gamma                112.9910(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9433(4)
_cell_length_b                   16.7585(4)
_cell_length_c                   17.4804(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3595.46(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70888
_diffrn_reflns_theta_full        70.78
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    6.067
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         13363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.5783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                10164
_reflns_number_total             13363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25760b.txt
_cod_data_source_block           12
_cod_original_cell_volume        3595.47(16)
_cod_database_code               7152521