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_4104545
_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            'C44 H30 Ag2 B2 F10 N10 O8'
_chemical_formula_weight         1254.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   10.7389(4)
_cell_length_b                   20.9329(7)
_cell_length_c                   20.7871(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4672.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51274
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.785419
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.486
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0620P)^2^+14.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4123
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900291w_si_001.cif
_cod_data_source_block           z
_cod_database_code               4104545