Unusual face-to-face π‒π stacking interactions within an indigo-pillared M3(tpt)-based triangular metalloprism
Wu, Jing-Yun; Chang, Che-Hao; Thanasekaran, P.; Tsai, Chen-Chuan; Tseng, Tien-Wen; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh; Dalton Transactions  (2008) 6110–6112; doi:10.1039/b809489f

data_7004634
_publ_section_title
;
 Unusual face-to-face \p--\p stacking interactions within an
 indigo-pillared M3(tpt)-based triangular metalloprism
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6110
_journal_page_last               6112
_journal_paper_doi               10.1039/b809489f
_journal_year                    2008
_chemical_formula_moiety         'C118.50 H72 N18 O26 Re6'
_chemical_formula_sum            'C118.5 H72 N18 O26 Re6'
_chemical_formula_weight         3281.14
_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                116.0940(10)
_cell_angle_beta                 109.6290(10)
_cell_angle_gamma                97.0930(10)
_cell_formula_units_Z            2
_cell_length_a                   17.2626(6)
_cell_length_b                   20.1493(7)
_cell_length_c                   20.6851(7)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.29
_cell_volume                     5764.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  0.3629
_exptl_absorpt_correction_T_min  0.2145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2002'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             3134
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.122
_refine_diff_density_min         -3.451
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         20322
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+106.7166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                13989
_reflns_number_total             20322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809489f.txt
_cod_data_source_block           ic13178new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5764.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C118.50 H72 N18 O26 Re6'
_cod_database_code               7004634