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_7000545
_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 Se8'
_chemical_formula_sum            'C36 H54 N4 O2 Re6 Se8'
_chemical_formula_weight         2296.5
_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             2007-03-09T14:41:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.340(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7088(6)
_cell_length_b                   18.09380(5)
_cell_length_c                   9.6298(3)
_cell_measurement_reflns_used    18523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3075.86(14)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0706
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19626
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    16.519
_exptl_absorpt_correction_T_max  0.3594
_exptl_absorpt_correction_T_min  0.2306
_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    2.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralelogram
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.041
_platon_squeeze_details
;
;
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+16.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2358
_reflns_number_total             3691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822105g.txt
_cod_data_source_block           squiz
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7000545