Rhenium(i) based metallocalix[4]arenes decorated with free functionalized benzimidazolyl units.
Rajakannu, Palanisamy; Elumalai, Palani; Shankar, Bhaskaran; Hussain, Firasat; Sathiyendiran, Malaichamy; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11359–11362; doi:10.1039/c3dt51096d

data_7021744
_publ_section_title
;
 Rhenium(i) based metallocalix[4]arenes decorated with free functionalized
 benzimidazolyl units.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11359
_journal_page_last               11362
_journal_paper_doi               10.1039/c3dt51096d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C127 H96 N12 O20 Re4 S6'
_chemical_formula_sum            'C127 H96 N12 O20 Re4 S6'
_chemical_formula_weight         3047.32
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.660(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6866(15)
_cell_length_b                   18.3837(9)
_cell_length_c                   25.0892(14)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.85
_cell_volume                     12296.9(12)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       'w scan'
_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  0.1379
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            180182
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_correction_T_min  0.3631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
The solvent accessible cavity is that of the solvent toluene molecules
(estimated volume 258 \%A^3^) for which no reasonable model could be 
developed. Therefore, the observed structure amplitudes were modified 
by PLATON (Spek, 1990) to eliminate the diffuse electron density in the 
cavity. One of the two solvent molecules appeared in the final difference
Fourier map and has been modeled using SHELXL restrains.  
Two solvent molecules are included in the scheme, formula, 
FW, density, etc., and one solvent molecule is included in the refined 
model.
;
_refine_diff_density_max         2.992
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         25113
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+31.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                15657
_reflns_number_total             25113
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51096d.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        12296.9(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7021744