Networking of Calixcrowns: From Heteronuclear Endo/Exocyclic Coordination Polymers to A Photoluminescence Switch
Jai Young Lee; Hyun Jee Kim; Jong Hwa Jung; Wonbo Sim; Shim Sung Lee; Journal of the American Chemical Society 130 (2008) 13838–13839; doi:10.1021/ja805337n

data_4108515
_publ_section_title
;
 Networking of Calixcrowns: From Heteronuclear Endo/Exocyclic Coordination
 Polymers to A Photoluminescence Switch
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13838
_journal_page_last               13839
_journal_paper_doi               10.1021/ja805337n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C48 H58 Cu4 I4 N2 O8 S2'
_chemical_formula_weight         1616.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2158(6)
_cell_length_b                   14.6014(8)
_cell_length_c                   34.1994(18)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.17
_cell_volume                     5600.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39695
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
; 
 Ratio of minimum to maximum apparent transmission:  0.771351 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5165
_reflns_number_total             6953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805337n_si_002.cif
_cod_data_source_block           1
_cod_database_code               4108515