#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:24:16 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178649 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/60/4076010.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_4076010
loop_
_publ_author_name
'Adams, Richard D.'
'Smith, Jack L.'
_publ_section_title
;
 Rhenium Carbonyl Complexes Containing Bridging SiPh3and SiPh2Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4489
_journal_paper_doi               10.1021/om0504304
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C32 H20 O8 Re2 Si2'
_chemical_formula_sum            'C32 H20 O8 Re2 Si2'
_chemical_formula_weight         961.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 117.3840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0667(11)
_cell_length_b                   10.6056(8)
_cell_length_c                   12.0970(10)
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.54
_cell_volume                     1602.5(2)
_computing_cell_refinement       'SAINT+  V6.2 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+  V6.2'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4783
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    7.671
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0132
_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)+(0.0159P)²+0.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                1464
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0504304si20050706_060510.cif
_cod_data_source_block           Re2Si2
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4076010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Re1 Re 0.0000 0.142285(12) 0.5000 0.04138(6) Uani 1 2 d S
Si1 Si 0.13895(8) 0.0000 0.66789(9) 0.0453(2) Uani 1 2 d S
O11 O 0.1160(3) 0.1515(2) 0.3319(3) 0.0816(8) Uani 1 1 d .
O12 O 0.1671(2) 0.3415(2) 0.6650(3) 0.0741(7) Uani 1 1 d .
C11 C 0.0740(3) 0.1452(2) 0.3924(3) 0.0531(7) Uani 1 1 d .
C12 C 0.1063(2) 0.2667(3) 0.6072(3) 0.0530(6) Uani 1 1 d .
C21 C 0.1420(3) 0.0000 0.8264(3) 0.0502(8) Uani 1 2 d S
C22 C 0.1436(4) 0.1107(3) 0.8886(3) 0.0802(11) Uani 1 1 d .
H22 H 0.1408 0.1872 0.8498 0.096 Uiso 1 1 d R
C23 C 0.1477(4) 0.1100(4) 1.0060(4) 0.0898(12) Uani 1 1 d .
H23 H 0.1482 0.1858 1.0450 0.108 Uiso 1 1 d R
C24 C 0.1503(4) 0.0000 1.0643(4) 0.0745(13) Uani 1 2 d S
H24 H 0.1543 0.0000 1.1432 0.089 Uiso 1 2 d SR
C25 C 0.2844(3) 0.0000 0.7013(4) 0.0566(9) Uani 1 2 d S
C26 C 0.3184(3) 0.0000 0.6112(4) 0.0558(9) Uani 1 2 d S
H26 H 0.2668 0.0000 0.5282 0.067 Uiso 1 2 d SR
C27 C 0.4257(3) 0.0000 0.6390(4) 0.0611(10) Uani 1 2 d S
H27 H 0.4455 0.0000 0.5712 0.073 Uiso 1 2 d SR
C28 C 0.5020(4) 0.0294(7) 0.7578(6) 0.067(3) Uani 0.50 1 d P
H28 H 0.5767 0.0274 0.7917 0.081 Uiso 0.50 1 d PR
C29 C 0.4718(5) 0.0552(7) 0.8480(6) 0.079(2) Uani 0.50 1 d P
H29 H 0.5159 0.0841 0.9255 0.094 Uiso 0.50 1 d PR
C30 C 0.3638(4) 0.0492(5) 0.8202(5) 0.0629(17) Uani 0.50 1 d P
H30 H 0.3260 0.0530 0.8723 0.075 Uiso 0.50 1 d PR
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'
Si Si 0.0817 0.0704 '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'
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
C12 Re1 C12 95.82(16) . 2_556
C12 Re1 C11 87.32(11) . .
C12 Re1 C11 91.49(11) 2_556 .
C12 Re1 C11 91.49(11) . 2_556
C12 Re1 C11 87.32(11) 2_556 2_556
C11 Re1 C11 178.21(14) . 2_556
C12 Re1 Si1 171.08(8) . 5_556
C12 Re1 Si1 78.54(8) 2_556 5_556
C11 Re1 Si1 85.95(9) . 5_556
C11 Re1 Si1 95.11(9) 2_556 5_556
C12 Re1 Si1 78.54(8) . .
C12 Re1 Si1 171.08(8) 2_556 .
C11 Re1 Si1 95.11(8) . .
C11 Re1 Si1 85.95(9) 2_556 .
Si1 Re1 Si1 107.87(3) 5_556 .
C12 Re1 Re1 132.09(8) . 5_556
C12 Re1 Re1 132.09(8) 2_556 5_556
C11 Re1 Re1 90.89(7) . 5_556
C11 Re1 Re1 90.89(7) 2_556 5_556
Si1 Re1 Re1 53.935(14) 5_556 5_556
Si1 Re1 Re1 53.935(14) . 5_556
C25 Si1 C21 105.30(16) . .
C25 Si1 Re1 121.61(9) . 5_556
C21 Si1 Re1 117.08(9) . 5_556
C25 Si1 Re1 121.61(9) . .
C21 Si1 Re1 117.08(9) . .
Re1 Si1 Re1 72.13(3) 5_556 .
O11 C11 Re1 177.5(2) . .
O12 C12 Re1 177.2(2) . .
C22 C21 C22 115.3(4) . 6
C22 C21 Si1 122.34(19) . .
C22 C21 Si1 122.34(19) 6 .
C21 C22 C23 122.1(3) . .
C21 C22 H22 118.5 . .
C23 C22 H22 119.4 . .
C24 C23 C22 120.8(4) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.9 . .
C23 C24 C23 118.9(4) 6 .
C23 C24 H24 120.6 6 .
C23 C24 H24 120.6 . .
C26 C25 C30 113.3(4) . .
C26 C25 C30 113.3(4) . 6
C26 C25 Si1 124.4(3) . .
C30 C25 Si1 118.2(3) . .
C30 C25 Si1 118.2(3) 6 .
C25 C26 C27 122.9(4) . .
C25 C26 H26 118.2 . .
C27 C26 H26 118.9 . .
C28 C27 C26 119.4(4) . .
C28 C27 C26 119.4(4) 6 .
C28 C27 H27 119.3 . .
C28 C27 H27 119.3 6 .
C26 C27 H27 119.6 . .
C29 C28 C27 119.9(5) . .
C29 C28 H28 110.7 . .
C27 C28 H28 129.2 . .
C28 C29 C30 120.1(6) . .
C28 C29 H29 125.1 . .
C30 C29 H29 114.6 . .
C29 C30 C25 120.6(5) . .
C29 C30 H30 133.2 . .
C25 C30 H30 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C12 1.969(3) .
Re1 C12 1.969(3) 2_556
Re1 C11 2.006(3) .
Re1 C11 2.006(3) 2_556
Re1 Si1 2.5633(8) 5_556
Re1 Si1 2.5633(8) .
Re1 Re1 3.0180(3) 5_556
Si1 C25 1.895(4) .
Si1 C21 1.898(4) .
Si1 Re1 2.5633(8) 5_556
O11 C11 1.134(4) .
O12 C12 1.139(3) .
C21 C22 1.389(4) .
C21 C22 1.389(4) 6
C22 C23 1.395(5) .
C22 H22 0.9300 .
C23 C24 1.355(4) .
C23 H23 0.9300 .
C24 C23 1.355(4) 6
C24 H24 0.9300 .
C25 C26 1.376(5) .
C25 C30 1.453(6) .
C25 C30 1.453(6) 6
C26 C27 1.388(6) .
C26 H26 0.9300 .
C27 C28 1.377(7) .
C27 C28 1.377(7) 6
C27 H27 0.9800 .
C28 C29 1.369(8) .
C28 H28 0.9353 .
C29 C30 1.398(8) .
C29 H29 0.9066 .
C30 H30 0.9947 .
