Complexes of the [Re6(μ3-Se)8]2+ core-containing clusters with the water-soluble 1,3,5-triaza-7-phosphaadamantane (PTA) ligand: unexpected ligand protonation and related studies
Tu, Xiaoyan; Nichol, Gary S.; Wang, Ruiyao; Zheng, Zhiping; Dalton Transactions  (2008) 6030–6038; doi:10.1039/B806888G

data_7004432
_publ_section_title
;
 Complexes of the [Re6(\m3-Se)8]2+ core-containing clusters with the
 water-soluble 1,3,5-triaza-7-phosphaadamantane (PTA) ligand:
 unexpected ligand protonation and related studies
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6030
_journal_page_last               6038
_journal_paper_doi               10.1039/B806888G
_journal_year                    2008
_chemical_formula_sum            'C40 H95 F12 N3 O P6 Re6 Sb2 Se8'
_chemical_formula_weight         3040.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.264(3)
_cell_angle_beta                 99.836(3)
_cell_angle_gamma                95.576(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4419(18)
_cell_length_b                   14.039(2)
_cell_length_c                   21.218(3)
_cell_measurement_temperature    180(2)
_cell_volume                     3604.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21012
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    15.004
_exptl_absorpt_correction_T_max  0.3154
_exptl_absorpt_correction_T_min  0.1533
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.557
_refine_diff_density_min         -5.701
_refine_diff_density_rms         0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12619
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                7945
_reflns_number_total             12619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B806888G.txt
_cod_data_source_block           zz19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3604.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004432