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_4107853
_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            'C99 H125 Cl2 Cu6 I6 N O16 S8'
_chemical_formula_weight         3055.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.8440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.237(2)
_cell_length_b                   12.0862(7)
_cell_length_c                   24.3282(13)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.32
_cell_volume                     11237.2(11)
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43320
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
;
 Ratio of minimum to maximum apparent transmission:  0.777882
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10982
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+111.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                8319
_reflns_number_total             10982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8008693-file005.cif
_cod_data_source_block           2
_cod_original_cell_volume        11237.4(11)
_cod_database_code               4107853