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_4108516
_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 H59 Cl4 Cu4 I6 K2 N O8 S2'
_chemical_formula_weight         2077.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 103.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8292(4)
_cell_length_b                   19.6626(8)
_cell_length_c                   15.1761(6)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.34
_cell_volume                     3142.1(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19480
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.700
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
;
Ratio of minimum to maximum apparent transmission:  0.718228
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12831
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                9607
_reflns_number_total             12831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805337n_si_003.cif
_cod_data_source_block           2
_cod_database_code               4108516