Selective functionalisation of Re6 cluster anionic units: from hexa-hydroxo [Re6Q8(OH)6]4− (Q = S, Se) to neutral trans-[Re6Q8L4L′2] hybrid building blocks
Dorson, Frédérick; Molard, Yann; Cordier, Stéphane; Fabre, Bruno; Efremova, Olga; Rondeau, David; Mironov, Yuri; Cîrcu, Viorel; Naumov, Nikolay; Perrin, Christiane; Dalton Transactions  (2009) 1297–; doi:10.1039/b822105g

data_7000544
_publ_section_title
;
 Selective functionalisation of Re6 cluster anionic units: from
 hexa-hydroxo [Re6Q8(OH)6]4&#x2212; (Q = S, Se) to neutral
 trans-[Re6Q8L4L&#x2032;2] hybrid building blocks
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1297
_journal_paper_doi               10.1039/b822105g
_journal_year                    2009
_chemical_formula_moiety         'C36 H54 N4 O2 Re6 S8'
_chemical_formula_sum            'C36 H54 N4 O2 Re6 S8'
_chemical_formula_weight         1948.51
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2007-03-09T10:10:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.9900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.3921(5)
_cell_length_b                   17.9940(6)
_cell_length_c                   9.1061(3)
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     2897.04(16)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18854
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    12.803
_exptl_absorpt_correction_T_max  0.5323
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002).SADABS version 2.03.Bruker AXS Inc., Madison,
Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralelogram
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.947
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+53.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2685
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822105g.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7000544