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_7015132
_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            'C56 H40 N4 O16 Re4 S4'
_chemical_formula_weight         1897.96
_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                90.000
_cell_angle_beta                 109.501(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.990(5)
_cell_length_b                   26.243(5)
_cell_length_c                   18.903(5)
_cell_measurement_reflns_used    30004
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.4393
_cell_measurement_theta_min      2.4093
_cell_volume                     6074(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113830
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    8.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86388
_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    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11109
_refine_ls_number_restraints     808
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                8062
_reflns_number_total             11109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01227k.txt
_cod_data_source_block           msdu01
_cod_database_code               7015132