#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:00:24 +0100 (lun 21 de mar de 2016) $
#$Revision: 178544 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/51/4065117.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_4065117
loop_
_publ_author_name
'Kuczkowski, Andreas'
'Heimann, Stefan'
'Weber, Anna'
'Schulz, Stephan'
'Bläser, Dieter'
'Wölper, Christoph'
_publ_section_title
;
 Structural Characterization of Et4Sb2and Et4Bi2
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4730
_journal_paper_doi               10.1021/om2005723
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C8 H20 Bi2'
_chemical_formula_sum            'C8 H20 Bi2'
_chemical_formula_weight         534.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.638(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3823(4)
_cell_length_b                   7.3766(4)
_cell_length_c                   9.7306(4)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.35
_cell_volume                     621.56(5)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      170(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
 with chi = +/- 10 deg
;
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7925
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    28.221
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.218
_refine_diff_density_min         -2.988
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0394
_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/[σ²(Fo²)+(0.0402P)²+7.8559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1279
_reflns_number_total             1463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2005723_si_001.cif
_cod_data_source_block           she_bi2et4m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4065117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Bi1 Bi 0.44154(4) 0.42397(6) 0.61044(4) 0.04026(18) Uani 1 1 d .
C1 C 0.2287(12) 0.6049(15) 0.5379(12) 0.038(2) Uani 1 1 d .
H1A H 0.1595 0.5598 0.5856 0.046 Uiso 1 1 d R
H1B H 0.2618 0.7286 0.5765 0.046 Uiso 1 1 d R
C2 C 0.1369(12) 0.6180(15) 0.3729(11) 0.038(2) Uani 1 1 d .
H2A H 0.1987 0.6794 0.3254 0.057 Uiso 1 1 d R
H2B H 0.0422 0.6872 0.3546 0.057 Uiso 1 1 d R
H2C H 0.1101 0.4959 0.3312 0.057 Uiso 1 1 d R
C3 C 0.3082(13) 0.1893(16) 0.4588(13) 0.044(3) Uani 1 1 d .
H3A H 0.2658 0.2302 0.3538 0.053 Uiso 1 1 d R
H3B H 0.3796 0.0871 0.4674 0.053 Uiso 1 1 d R
C4 C 0.1797(13) 0.1272(15) 0.5017(12) 0.040(2) Uani 1 1 d .
H4A H 0.2213 0.0919 0.6069 0.060 Uiso 1 1 d R
H4B H 0.1280 0.0230 0.4403 0.060 Uiso 1 1 d R
H4C H 0.1052 0.2260 0.4861 0.060 Uiso 1 1 d R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.01611(19) 0.0726(4) 0.0288(2) 0.01883(17) 0.00513(14) -0.00724(15)
C1 0.039(6) 0.040(6) 0.038(5) -0.011(4) 0.019(5) -0.004(4)
C2 0.029(5) 0.046(6) 0.036(5) 0.000(4) 0.009(4) 0.008(4)
C3 0.043(6) 0.048(7) 0.049(6) 0.011(5) 0.028(5) 0.019(5)
C4 0.046(6) 0.032(6) 0.043(6) 0.002(4) 0.019(5) -0.001(5)
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'
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_3
C1 Bi1 C3 92.7(4) .
C1 Bi1 Bi1 94.5(3) 3_666
C3 Bi1 Bi1 94.6(3) 3_666
C2 C1 Bi1 116.2(7) .
C4 C3 Bi1 110.4(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C1 2.276(11) .
Bi1 C3 2.306(13) .
Bi1 Bi1 2.9827(7) 3_666
C1 C2 1.505(15) .
C3 C4 1.493(15) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 Bi1 C1 C2 -47.8(8) .
Bi1 Bi1 C1 C2 47.0(8) 3_666
C1 Bi1 C3 C4 -60.8(8) .
Bi1 Bi1 C3 C4 -155.5(7) 3_666
