An electron-deficient metallocavitand with an unusual selectivity towards substituted benzene derivatives during co-crystallizations
Chang-Cang Huang; Jian-Jun Liu; Yong Chen; Mei-Jin Lin; Chem.Commun. 49 (2013) 11512–; doi:10.1039/c3cc46022c

data_7110095
_publ_section_title
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 An electron-deficient metallocavitand with an unusual selectivity towards
 substituted benzene derivatives during co-crystallizations
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_journal_name_full               Chem.Commun.
_journal_page_first              11512
_journal_paper_doi               10.1039/c3cc46022c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C128 H96 Cl8 N24 O24 S8 Zn8, C6 I H5, 19(C4 H9 N O)'
_chemical_formula_sum            'C210 H272 Cl8 I N43 O43 S8 Zn8'
_chemical_formula_weight         5276.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.433(4)
_cell_length_b                   31.567(6)
_cell_length_c                   18.475(4)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0581
_cell_volume                     11333(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.1638
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83020
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5468
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
SQUEEZE removed 19 disordered DMA molecules per formula unit. 
This value calculated based upon volume/count_electrons analysis.
;
_refine_diff_density_max         2.364
_refine_diff_density_min         -3.303
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1538
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3839
_refine_ls_wR_factor_ref         0.4154
_reflns_number_gt                7310
_reflns_number_total             12898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46022c.txt
_cod_data_source_block           complex1-PhI(919056)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      Pban
_cod_database_code               7110095