#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009560
loop_
_publ_author_name
'Flörke, Ulrich'
'Haupt, Hans-Jürgen'
_publ_section_title
;
 Unexpected Re₂P₂ ring deformation in
 bis[μ-cyclohexyl(iodo)phosphido-κP]bis(tetracarbonylrhenium),
 [Re₂(C₆H₁₁IP)₂(CO)₈]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               380
_journal_paper_doi               10.1107/S0108270193009904
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Re2 (C6 H11 IP)2 (CO)8]'
_chemical_formula_sum            'C20 H22 I2 O8 P2 Re2'
_chemical_formula_weight         1078.5
_chemical_name_systematic
;
di-μ-iodocyclohexylphosphanido-bis-tetracarbonylrhenium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           'SHELXTL-PLUS88 (Sheldrick, 1988)'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 112.52(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   22.156(6)
_cell_length_b                   8.979(2)
_cell_length_c                   15.897(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      6.5
_cell_volume                     2921.4(12)
_computing_structure_refinement  SHELXTL-Plus88
_computing_structure_solution    'SHELXTL-Plus88 (Sheldrick, 1988)'
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3190
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.63
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   'empirical, \y-scans, lamina correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.4522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.3
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.868
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2507
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2507
_reflns_number_total             3074
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1036.cif
_cod_data_source_block           m243
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0002F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009560
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Re1 0.49590(10) 0.21320(10) 0.12420(10) 0.0340(10) Uani Re
I1 0.33940(10) 0.05210(10) 0.17190(10) 0.0660(10) Uani I
P1 0.42700(10) 0.2425(2) 0.2151(2) 0.0350(10) Uani P
C1 0.4992(6) -0.0088(11) 0.1454(7) 0.051(5) Uani C
O1 0.5007(6) -0.1309(8) 0.1570(7) 0.070(5) Uani O
C2 0.5627(6) 0.1936(11) 0.0734(6) 0.045(5) Uani C
O2 0.6023(5) 0.1863(10) 0.0439(6) 0.078(5) Uani O
C3 0.4229(7) 0.1899(11) 0.0072(7) 0.051(5) Uani C
O3 0.3790(6) 0.1775(10) -0.0620(6) 0.077(6) Uani O
C4 0.4943(6) 0.4318(11) 0.1054(7) 0.047(5) Uani C
O4 0.4933(5) 0.5557(7) 0.0922(6) 0.063(5) Uani O
C11 0.3794(5) 0.4194(10) 0.1923(6) 0.043(5) Uani C
C12 0.3341(6) 0.4433(12) 0.0923(7) 0.059(6) Uani C
C13 0.3069(8) 0.6010(13) 0.0794(9) 0.068(7) Uani C
C14 0.2700(6) 0.6281(14) 0.1439(10) 0.068(6) Uani C
C15 0.3148(7) 0.6036(14) 0.2421(9) 0.069(6) Uani C
C16 0.3424(6) 0.4446(12) 0.2556(9) 0.067(6) Uani C
H11A 0.4125 0.4947 0.2062 0.080 Uiso H
H12A 0.3582 0.4261 0.0543 0.080 Uiso H
H12B 0.2982 0.3746 0.0762 0.080 Uiso H
H13A 0.3424 0.6704 0.0940 0.080 Uiso H
H13B 0.2776 0.6148 0.0172 0.080 Uiso H
H14A 0.2341 0.5593 0.1278 0.080 Uiso H
H14B 0.2535 0.7282 0.1370 0.080 Uiso H
H15A 0.3501 0.6739 0.2586 0.080 Uiso H
H15B 0.2905 0.6181 0.2802 0.080 Uiso H
H16A 0.3719 0.4321 0.3177 0.080 Uiso H
H16B 0.3073 0.3740 0.2416 0.080 Uiso H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 Re1 P1a 74.00(10) yes
P1 Re1 C1 89.9(3) no
P1 Re1 C2 169.9(3) no
P1 Re1 C3 95.5(3) no
P1 Re1 C4 90.2(3) no
P1a Re1 C1 88.0(3) no
P1a Re1 C2 95.9(3) no
P1a Re1 C3 169.4(3) no
P1a Re1 C4 90.9(3) no
C1 Re1 C2 89.7(4) no
C1 Re1 C3 91.0(4) no
C1 Re1 C4 178.9(4) no
C2 Re1 C3 94.6(4) no
C2 Re1 C4 90.0(4) no
C3 Re1 C4 90.1(4) no
Re1 P1 Re1a 104.70(10) yes
Re1 P1 I1 110.90(10) yes
Re1 P1 C11 113.9(3) yes
Re1a P1 C11 113.9(3) yes
Re1a P1 I1 111.70(10) no
I1 P1 C11 102.0(3) yes
Re1 C1 O1 179.7(10) no
Re1 C2 O2 178.1(9) no
Re1 C3 O3 179.1(10) no
Re1 C4 O4 178.0(9) no
P1 C11 C12 114.7(7) no
P1 C11 C16 113.7(7) no
C12 C11 C16 110.8(8) no
C11 C12 C13 109.8(9) no
C12 C13 C14 109.7(10) no
C13 C14 C15 110.8(8) no
C14 C15 C16 110.4(10) no
C11 C16 C15 109.2(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 P1 2.485(2) yes
Re1 P1a 2.485(2) yes
Re1 C1 2.019(10) no
Re1 C2 1.947(9) no
Re1 C3 1.954(10) no
Re1 C4 1.983(10) no
I1 P1 2.478(3) yes
P1 C11 1.864(9) no
C1 O1 1.110(12) no
C2 O2 1.143(12) no
C3 O3 1.161(14) no
C4 O4 1.131(12) no
C11 C12 1.536(14) no
C11 C16 1.540(14) no
C12 C13 1.522(16) no
C13 C14 1.557(16) no
C14 C15 1.511(19) no
C15 C16 1.535(16) no
