The First, Discrete Zn4 Tetrahedron with a Selenium Atom in the Center: X-ray Structure and Solution Study of [Zn4(μ4-Se){Se2P(OPr)2}6]
Bidyut Kumar Santra; Chiu-Mine Hung; Ben-Jie Liaw; Ju-Chun Wang; C. W. Liu; Inorganic Chemistry 43 (2004) 7570–7572; doi:10.1021/ic048791j

data_4312050
_publ_section_title
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 The First, Discrete Zn4 Tetrahedron with a Selenium Atom in the Center:
 X-ray Structure and Solution Study of [Zn4(\m4-Se){Se2P(OPr)2}6]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7570
_journal_page_last               7572
_journal_paper_doi               10.1021/ic048791j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H84 O12 P6 Se13 Zn4'
_chemical_formula_weight         2182.81
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.977(2)
_cell_length_b                   22.977(2)
_cell_length_c                   12.196(3)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.64
_cell_volume                     5576.2(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9498
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    7.811
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+1.1451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                1300
_reflns_number_total             2188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048791jsi20040902_104256.cif
_cod_data_source_block           '[Zn4(Se){Se2P(OPr)2}6],1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        5576.3(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312050