Temperature-Dependent 3-D CuI Coordination Polymers of Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and Photoluminescence Change on Coordinated Solvent Removal
Jai Young Lee; So Young Lee; Wonbo Sim; Ki-Min Park; Jineun Kim; Shim Sung Lee; Journal of the American Chemical Society 130 (2008) 6902–6903; doi:10.1021/ja8008693

data_4107852
_publ_section_title
;
 Temperature-Dependent 3-D CuI Coordination Polymers of
 Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and
 Photoluminescence Change on Coordinated Solvent Removal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6902
_journal_page_last               6903
_journal_paper_doi               10.1021/ja8008693
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C48 H60 Cu3 I3 O8.5 S4'
_chemical_formula_weight         1472.52
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.451(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.151(3)
_cell_length_b                   18.445(3)
_cell_length_c                   18.064(3)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      2.48
_cell_volume                     5379.6(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.3003
_diffrn_reflns_av_sigmaI/netI    0.4786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30250
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
;
 Ratio of minimum to maximum apparent transmission:  0.646841 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0064(4)
_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   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         10560
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.3169
_refine_ls_R_factor_gt           0.1026
_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^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.3215
_reflns_number_gt                3055
_reflns_number_total             10560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8008693-file004.cif
_cod_data_source_block           1a
_cod_original_cell_volume        5379.6(15)
_cod_original_formula_sum        'C48 H60 Cu3 I3 O8.50 S4'
_cod_database_code               4107852