#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303288
loop_
_publ_author_name
'Richard D. Adams'
'William C. Pearl'
_publ_section_title
;
Rhenium-Bismuth Carbonyl Cluster Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9519
_journal_page_last               9525
_journal_paper_doi               10.1021/ic901176x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H20 Bi2 O8 Re2'
_chemical_formula_weight         1322.84
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 110.2650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8389(6)
_cell_length_b                   9.6958(5)
_cell_length_c                   14.4207(7)
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.58
_cell_volume                     1684.02(14)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17003
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    17.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.518
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00318(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0303
_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/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3781
_reflns_number_total             4191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901176x_si_001_1.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4303288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.385872(14) 0.012694(18) 0.038989(13) 0.03776(9) Uani 1 1 d . . .
Re1 Re 0.544427(16) 0.219747(19) 0.044550(14) 0.04011(9) Uani 1 1 d . . .
O11 O 0.3964(5) 0.3097(6) -0.1668(4) 0.0934(18) Uani 1 1 d . . .
O12 O 0.4351(6) 0.4381(6) 0.1344(5) 0.0969(19) Uani 1 1 d . . .
O13 O 0.7387(5) 0.4094(6) 0.0520(4) 0.0929(18) Uani 1 1 d . . .
O14 O 0.6749(4) 0.0747(6) 0.2436(4) 0.0813(14) Uani 1 1 d . . .
C11 C 0.4493(5) 0.2784(6) -0.0908(5) 0.0531(14) Uani 1 1 d . . .
C12 C 0.4771(6) 0.3576(6) 0.1033(5) 0.0620(15) Uani 1 1 d . . .
C13 C 0.6665(6) 0.3386(6) 0.0489(5) 0.0601(14) Uani 1 1 d . . .
C14 C 0.6295(5) 0.1319(6) 0.1736(4) 0.0546(13) Uani 1 1 d . . .
C15 C 0.2097(4) 0.0701(5) -0.0426(4) 0.0451(11) Uani 1 1 d . . .
C16 C 0.1765(5) 0.2059(6) -0.0611(5) 0.0562(14) Uani 1 1 d . . .
H16 H 0.2288 0.2764 -0.0426 0.067 Uiso 1 1 calc R . .
C17 C 0.0651(6) 0.2368(7) -0.1074(5) 0.0635(16) Uani 1 1 d . . .
H17 H 0.0429 0.3284 -0.1185 0.076 Uiso 1 1 calc R . .
C18 C -0.0122(5) 0.1353(8) -0.1367(5) 0.0733(19) Uani 1 1 d . . .
H18 H -0.0867 0.1570 -0.1685 0.088 Uiso 1 1 calc R . .
C19 C 0.0206(7) 0.0009(8) -0.1191(10) 0.110(4) Uani 1 1 d . . .
H19 H -0.0320 -0.0692 -0.1385 0.132 Uiso 1 1 calc R . .
C20 C 0.1322(5) -0.0321(7) -0.0721(7) 0.084(3) Uani 1 1 d . . .
H20 H 0.1539 -0.1239 -0.0609 0.100 Uiso 1 1 calc R . .
C21 C 0.3684(5) -0.0094(5) 0.1877(4) 0.0445(12) Uani 1 1 d . . .
C22 C 0.2938(5) 0.0747(7) 0.2109(5) 0.0578(14) Uani 1 1 d . . .
H22 H 0.2494 0.1355 0.1639 0.069 Uiso 1 1 calc R . .
C23 C 0.2851(6) 0.0684(8) 0.3034(5) 0.0698(18) Uani 1 1 d . . .
H23 H 0.2359 0.1266 0.3188 0.084 Uiso 1 1 calc R . .
C24 C 0.3481(7) -0.0224(7) 0.3730(6) 0.0706(19) Uani 1 1 d . . .
H24 H 0.3407 -0.0269 0.4349 0.085 Uiso 1 1 calc R . .
C25 C 0.4223(7) -0.1066(7) 0.3511(5) 0.077(2) Uani 1 1 d . . .
H25 H 0.4659 -0.1678 0.3983 0.092 Uiso 1 1 calc R . .
C26 C 0.4322(6) -0.1003(7) 0.2585(5) 0.0649(16) Uani 1 1 d . . .
H26 H 0.4824 -0.1578 0.2439 0.078 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Bi1 C21 96.3(2) . . ?
C15 Bi1 Re1 115.15(14) . . ?
C21 Bi1 Re1 110.40(13) . . ?
C15 Bi1 Re1 112.66(14) . 3_655 ?
C21 Bi1 Re1 118.69(13) . 3_655 ?
Re1 Bi1 Re1 104.160(8) . 3_655 ?
C15 Bi1 Bi1 131.24(14) . 3_655 ?
C21 Bi1 Bi1 132.39(15) . 3_655 ?
Re1 Bi1 Bi1 52.104(6) . 3_655 ?
Re1 Bi1 Bi1 52.057(6) 3_655 3_655 ?
C13 Re1 C12 93.1(3) . . ?
C13 Re1 C11 94.4(3) . . ?
C12 Re1 C11 90.9(3) . . ?
C13 Re1 C14 92.8(3) . . ?
C12 Re1 C14 94.0(3) . . ?
C11 Re1 C14 171.1(2) . . ?
C13 Re1 Bi1 171.7(2) . . ?
C12 Re1 Bi1 94.36(19) . . ?
C11 Re1 Bi1 89.08(18) . . ?
C14 Re1 Bi1 83.12(16) . . ?
C13 Re1 Bi1 96.6(2) . 3_655 ?
C12 Re1 Bi1 170.19(19) . 3_655 ?
C11 Re1 Bi1 89.28(16) . 3_655 ?
C14 Re1 Bi1 84.59(18) . 3_655 ?
Bi1 Re1 Bi1 75.841(8) . 3_655 ?
O11 C11 Re1 179.2(6) . . ?
O12 C12 Re1 177.6(7) . . ?
O13 C13 Re1 179.5(6) . . ?
O14 C14 Re1 175.6(5) . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 Bi1 118.7(4) . . ?
C16 C15 Bi1 121.9(4) . . ?
C15 C16 C17 119.8(6) . . ?
C18 C17 C16 121.0(6) . . ?
C17 C18 C19 119.3(6) . . ?
C18 C19 C20 120.5(7) . . ?
C15 C20 C19 120.1(6) . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 Bi1 122.5(4) . . ?
C22 C21 Bi1 118.8(4) . . ?
C23 C22 C21 120.2(6) . . ?
C24 C23 C22 120.9(6) . . ?
C23 C24 C25 119.6(6) . . ?
C24 C25 C26 119.9(7) . . ?
C21 C26 C25 120.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C15 2.228(5) . ?
Bi1 C21 2.243(6) . ?
Bi1 Re1 2.8403(3) . ?
Bi1 Re1 2.8422(3) 3_655 ?
Bi1 Bi1 3.4923(4) 3_655 ?
Re1 C13 1.929(6) . ?
Re1 C12 1.939(6) . ?
Re1 C11 1.993(6) . ?
Re1 C14 1.993(6) . ?
Re1 Bi1 2.8422(3) 3_655 ?
O11 C11 1.113(8) . ?
O12 C12 1.126(7) . ?
O13 C13 1.142(7) . ?
O14 C14 1.122(7) . ?
C15 C20 1.363(8) . ?
C15 C16 1.381(7) . ?
C16 C17 1.385(9) . ?
C17 C18 1.357(10) . ?
C18 C19 1.366(10) . ?
C19 C20 1.394(9) . ?
C21 C26 1.382(8) . ?
C21 C22 1.384(8) . ?
C22 C23 1.378(9) . ?
C23 C24 1.369(11) . ?
C24 C25 1.372(11) . ?
C25 C26 1.386(9) . ?
