Selenacalix[3]triazines: Synthesis and Host-Guest Chemistry
Joice Thomas; Wim Van Rossom; Kristof Van Hecke; Luc Van Meervelt; Mario Smet; Wouter Maes; Wim Dehaen; Chem.Commun. 48 (2012) 43–; doi:10.1039/c1cc15473g

data_7107115
_publ_section_title
;
 Selenacalix[3]triazines: Synthesis and Host-Guest Chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              43
_journal_paper_doi               10.1039/c1cc15473g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C21 H30 Br2 Cu N12 Se3, C2 H3 N'
_chemical_formula_sum            'C23 H33 Br2 Cu N13 Se3'
_chemical_formula_weight         951.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.014(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0691(15)
_cell_length_b                   24.187(3)
_cell_length_c                   12.665(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3242.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27249
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    8.007
_exptl_absorpt_correction_T_max  0.1055
_exptl_absorpt_correction_T_min  0.0672
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX v1.70.01'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0850
_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^)+(0.0163P)^2^+151.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                4963
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15473g.txt
_cod_data_source_block           wim142
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107115