Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal Ions and a Flexible Molecular Clip
Zhi-Min Liu; Yu Liu; Sheng-Run Zheng; Zhi-Quan Yu; Mei Pan; Cheng-Yong Su; Inorganic Chemistry 46 (2007) 5814–5816; doi:10.1021/ic062270+

data_4327241
_publ_section_title
;
 Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal
 Ions and a Flexible Molecular Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1021/ic062270+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C104 H97 Cl15 Cu2 N20 O31'
_chemical_formula_weight         2781.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.595(14)
_cell_angle_gamma                111.148(15)
_cell_formula_units_Z            1
_cell_length_a                   12.361(3)
_cell_length_b                   14.5562(18)
_cell_length_c                   18.766(3)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6579
_cell_measurement_theta_min      2.6591
_cell_volume                     3104.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Block
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11397
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                6273
_reflns_number_total             11397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622702Bsi20061129_111444_2.cif
_cod_data_source_block           compd3
_cod_original_cell_volume        3104.3(9)
_cod_database_code               4327241