Coordination-Driven Self-Assembly of a Discrete Molecular Cage and an Infinite Chain of Coordination Cages Based on ortho-Linked Oxacalix[2]benzene[2]pyrazine and Oxacalix[2]arene[2]pyrazine
Ming-Liang Ma; Xiao-Yan Li; Ke Wen; Journal of the American Chemical Society 131 (2009) 8338–8339; doi:10.1021/ja900291w

data_4104546
_publ_section_title
;
 Coordination-Driven Self-Assembly of a Discrete Molecular Cage and an
 Infinite Chain of Coordination Cages Based on ortho-Linked
 Oxacalix[2]benzene[2]pyrazine and Oxacalix[2]arene[2]pyrazine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8338
_journal_page_last               8339
_journal_paper_doi               10.1021/ja900291w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C11.75 H7.75 Ag0.25 B0.25 F1.25 N2 O2'
_chemical_formula_weight         262.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m 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            8
_cell_length_a                   12.6692(3)
_cell_length_b                   21.3336(5)
_cell_length_c                   7.9208(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2140.83(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23876
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.875511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.268
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+6.1567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1929
_reflns_number_total             2023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900291w_si_002.cif
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4104546