CH···π Interaction for Rhenium-Based Rectangles: An Interaction That Is Rarely Designed into a Host−Guest Pair
Manimaran, Bala.; Lai, Liang-Jian; Thanasekaran, P.; Wu, Jing-Yun; Liao, Rong-Tang; Tseng, Tien-Wen; Liu, Yen-Hsiang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh; Inorganic Chemistry 45 (2006) 8070–8077; doi:10.1021/ic0604720

data_4332524
_publ_section_title
;
 CH&#x00B7;&#x00B7;&#x00B7;\p Interaction for Rhenium-Based
 Rectangles:&#x00A0; An Interaction That Is Rarely Designed into a
 Host&#x2212;Guest Pair
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8070
_journal_page_last               8077
_journal_paper_doi               10.1021/ic0604720
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C76 H86 N4 O16 Re4 S4'
_chemical_formula_weight         2184.53
_chemical_name_systematic
; 
 ? 
;
_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                 99.0816(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4003(3)
_cell_length_b                   22.2940(6)
_cell_length_c                   17.3708(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.50
_cell_volume                     3977.2(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29715
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.011
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.00060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+94.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                7305
_reflns_number_total             8926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604720sup1.cif
_cod_data_source_block           ic8303
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3977.18(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332524