Furan-decorated neutral Re(i)-based 2D rectangle and 3D trigonal prism.
Gupta, Deepak; Rajakannu, Palanisamy; Shankar, Bhaskaran; Shanmugam, Ramasamy; Hussain, Firasat; Sarkar, Biprajit; Sathiyendiran, Malaichamy; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5433–5435; doi:10.1039/c0dt01227k

data_7015133
_publ_section_title
;
 Furan-decorated neutral Re(i)-based 2D rectangle and 3D trigonal
 prism.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5433
_journal_page_last               5435
_journal_paper_doi               10.1039/c0dt01227k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C84 H54 N12 O24 Re6 S6'
_chemical_formula_weight         2924.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.2217(3)
_cell_length_b                   23.2217(3)
_cell_length_c                   29.1908(6)
_cell_measurement_reflns_used    20173
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.3507
_cell_measurement_theta_min      2.4548
_cell_volume                     13632.2(4)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            151845
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    8.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         15483
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                9321
_reflns_number_total             15483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01227k.txt
_cod_data_source_block           msdu02
_cod_database_code               7015133