Hydrogen-Bonded Extended Arrays of the [Re~6~(μ~3~-Se)~8~]^2+^ Core-Containing Clusters
Hugh D. Selby; Bryan K. Roland; Michael D. Carducci; Zhiping Zheng; Inorganic Chemistry 42 (2003) 1656–1662; doi:10.1021/ic0261326

data_4313311
_publ_contact_author_address
;

      University of Arizona

      Department of Chemistry

      1306 E. University

      Tucson, AZ 85721-0041

      USA

;
_publ_contact_author_email       zhiping@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. Zhiping Zheng'
_publ_contact_author_phone       520-621-6495
_publ_section_title
;
 Hydrogen-Bonded Extended Arrays of the [Re~6~(\m~3~-Se)~8~]^2+^
 Core-Containing Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1656
_journal_page_last               1662
_journal_paper_doi               10.1021/ic0261326
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'C36 H72 F12 N4 O2 P4 Re6 Sb2 Se8, 3(CH3 N O2), CH2 Cl2'
_chemical_formula_sum            'C40 H83 Cl2 F12 N7 O8 P4 Re6 Sb2 Se8'
_chemical_formula_weight         3205.29
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                77.20(3)
_cell_angle_beta                 72.18(3)
_cell_angle_gamma                76.15(3)
_cell_formula_units_Z            1
_cell_length_a                   11.790(2)
_cell_length_b                   12.944(3)
_cell_length_c                   13.471(3)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.233
_cell_volume                     1875.7(8)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'glass fiber'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19430
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 3686
_diffrn_standards_number         129
_exptl_absorpt_coefficient_mu    14.462
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.431008
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS, (Bruker 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.633
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5990
_reflns_number_total             7441
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0261326si20021206_010209.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1875.6(7)
_cod_database_code               4313311