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_7021747
_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         'C48 H38 N6 O12 Re2 S3'
_chemical_formula_sum            'C48 H38 N6 O12 Re2 S3'
_chemical_formula_weight         1359.42
_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                107.672(2)
_cell_angle_beta                 90.2800(10)
_cell_angle_gamma                100.230(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8639(2)
_cell_length_b                   21.2643(4)
_cell_length_c                   21.5350(4)
_cell_measurement_reflns_used    20613
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.84
_cell_volume                     5512.64(18)
_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      295(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85834
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.34
_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            'dark brown'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

The solvent accessible cavity is that of the solvent toluene molecules
(estimated volume 189 \%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. The solvent is included only in the scheme and not in the formula, 
FW, density, etc., and is also not included in the refined model.

;
_refine_diff_density_max         3.264
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         26285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0903P)^2^+14.5548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                18702
_reflns_number_total             26285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51096d.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        5512.64(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021747