Hydrogen-bonded supramolecular arrays of the [Re6(�3-Se)8]2+ core-containing clusters
Roland, Bryan K.; Selby, Hugh D.; Cole, Jenine R.; Zheng, Zhiping; Dalton Transactions  (2003) 4307–; doi:10.1039/b309004c

data_7013488
_publ_section_title
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 Hydrogen-bonded supramolecular arrays of the [Re6(&#xFFFD;3-Se)8]2+
 core-containing clusters
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4307
_journal_paper_doi               10.1039/b309004c
_journal_year                    2003
_chemical_formula_moiety
;
C38 H70 N2 O8 P4 Se8 Re6, 2(Sb F6)
;
_chemical_formula_sum            'C38 H70 F12 N2 O8 P4 Re6 Sb2 Se8'
_chemical_formula_weight         3027.22
_chemical_name_common            Trans-(Re6Se8)P4(Pdca)2
_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                105.420(2)
_cell_angle_beta                 94.520(2)
_cell_angle_gamma                90.674(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5090(10)
_cell_length_b                   12.5169(10)
_cell_length_c                   12.5642(10)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.25
_cell_volume                     1889.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22860
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    14.277
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Shelxl97, Sheldrick, G.M. (1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.347
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                6018
_reflns_number_total             8717
_reflns_threshold_expression     I>2sigma
_cod_data_source_file            b309004c.txt
_cod_data_source_block           br26s
_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_sg_symbol_H-M      P-1
_cod_database_code               7013488