Blue-Colored, Linear Rigid-Axle [2]Pseudorotaxanes: Metal-Binding Properties, Crystal Structures, and Blue/Red Dichroism
Isurika R. Fernando; Gellert Mezei; Inorganic Chemistry 51 (2012) 3156–3160; doi:10.1021/ic2026329

data_4328559
_publ_section_title
;
 Blue-Colored, Linear Rigid-Axle [2]Pseudorotaxanes: Metal-Binding
 Properties, Crystal Structures, and Blue/Red Dichroism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3156
_journal_page_last               3160
_journal_paper_doi               10.1021/ic2026329
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C54 H60 Cd2 I6 N4 O10'
_chemical_formula_weight         1911.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.6420(10)
_cell_angle_beta                 102.6330(10)
_cell_angle_gamma                105.0150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8786(2)
_cell_length_b                   16.8160(3)
_cell_length_c                   20.8803(3)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      2.18
_cell_volume                     3189.31(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            102629
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.074
_refine_diff_density_min         -2.337
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         18525
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2182
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          1.032
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+13.4751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                7402
_reflns_number_total             18525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026329_si_003_1.cif
_cod_data_source_block           1(CdI3)2+2CH3OH
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328559