#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010103.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_7010103
loop_
_publ_author_name
'Bera, Jitendra K.'
'Lau, Sophia S.'
'Fanwick, Phillip E.'
'Walton, Richard A.'
_publ_section_title
;
 Reactions of the dirhenium(III,III) complex
 cis-Re2(μ-O2CMe)2Cl4(H2O)2 that lead to the dirhenium(III,II)
 complexes Re2(μ-O2CMe)Cl4(PR3)2 and tetrarheniumcyclodiyne clusters
 of the type Re4(μ-O)4Cl4(PR3)4
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4277
_journal_paper_doi               10.1039/b005975g
_journal_year                    2000
_chemical_formula_sum            'C36 H66 Cl3 O P2 Re'
_chemical_formula_weight         869.43
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                114.311(3)
_cell_angle_beta                 107.608(3)
_cell_angle_gamma                93.089(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9534(5)
_cell_length_b                   10.2535(5)
_cell_length_c                   10.9010(5)
_cell_measurement_reflns_used    7186
_cell_measurement_temperature    193
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     945.76(9)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      193
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7186
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.2857
_exptl_absorpt_correction_T_min  0.1950
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            'olive green'
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       chunk
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.91
_refine_diff_density_min         -2.09
_refine_ls_extinction_coef       0.21E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+5.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b005975g.txt
_cod_data_source_block           J0403B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' 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        945.76(19)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7010103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
Re 0.0000 0.0000 0.0000 0.02721(13) Uani ?
Cl(1) 0.0127(4) 0.2461(4) 0.1123(4) 0.0407(13) Uani ?
Cl(2) 0.15951(18) 0.0413(2) -0.11097(17) 0.0407(6) Uani ?
P(1) 0.21152(17) 0.03149(15) 0.21685(15) 0.0254(4) Uani ?
O(1) 0.0092(16) 0.1832(16) 0.0826(15) 0.056(4) Uiso ?
C(11) 0.3791(7) 0.1398(6) 0.2388(6) 0.028(2) Uani ?
C(12) 0.3776(8) 0.3017(8) 0.2790(10) 0.046(3) Uani ?
C(13) 0.5046(9) 0.3732(9) 0.2619(12) 0.061(4) Uani ?
C(14) 0.6471(8) 0.3557(9) 0.3494(10) 0.051(3) Uani ?
C(15) 0.6469(8) 0.1990(9) 0.3147(9) 0.048(3) Uani ?
C(16) 0.5205(8) 0.1286(8) 0.3327(8) 0.042(3) Uani ?
C(21) 0.1719(7) 0.1060(7) 0.3865(6) 0.0288(18) Uani ?
C(22) 0.1175(9) 0.2474(8) 0.4237(8) 0.045(3) Uani ?
C(23) 0.0677(8) 0.2828(9) 0.5517(7) 0.047(3) Uani ?
C(24) 0.1841(9) 0.2884(9) 0.6823(8) 0.048(3) Uani ?
C(25) 0.2401(9) 0.1483(9) 0.6434(7) 0.044(3) Uani ?
C(26) 0.2930(8) 0.1148(8) 0.5190(6) 0.035(2) Uani ?
C(31) 0.2626(7) -0.1443(6) 0.2029(6) 0.030(2) Uani ?
C(32) 0.1478(8) -0.2462(7) 0.2063(8) 0.037(2) Uani ?
C(33) 0.1945(9) -0.3860(8) 0.2011(8) 0.044(3) Uani ?
C(34) 0.2368(9) -0.4629(7) 0.0693(8) 0.042(3) Uani ?
C(35) 0.3570(9) -0.3641(8) 0.0717(9) 0.045(3) Uani ?
C(36) 0.3139(8) -0.2216(7) 0.0761(8) 0.039(3) Uani ?
H(11) 0.3840 0.0991 0.1421 0.0370 Uiso calc
H(21) 0.0914 0.0333 0.3691 0.0370 Uiso calc
H(31) 0.3463 -0.1186 0.2902 0.0390 Uiso calc
H(12A) 0.2883 0.3099 0.2176 0.0600 Uiso calc
H(12B) 0.3825 0.3522 0.3780 0.0600 Uiso calc
H(13A) 0.4940 0.3293 0.1610 0.0790 Uiso calc
H(13B) 0.5044 0.4764 0.2929 0.0790 Uiso calc
H(14A) 0.7245 0.3941 0.3290 0.0670 Uiso calc
H(14B) 0.6644 0.4115 0.4513 0.0670 Uiso calc
H(15A) 0.7361 0.1919 0.3774 0.0620 Uiso calc
H(15B) 0.6426 0.1459 0.2161 0.0620 Uiso calc
H(16A) 0.5231 0.0265 0.3069 0.0550 Uiso calc
H(16B) 0.5284 0.1767 0.4328 0.0550 Uiso calc
H(22A) 0.0378 0.2384 0.3410 0.0590 Uiso calc
H(22B) 0.1938 0.3264 0.4476 0.0590 Uiso calc
H(23A) 0.0388 0.3765 0.5775 0.0610 Uiso calc
H(23B) -0.0158 0.2092 0.5232 0.0610 Uiso calc
H(24A) 0.2627 0.3704 0.7191 0.0610 Uiso calc
H(24B) 0.1452 0.3029 0.7574 0.0610 Uiso calc
H(25A) 0.1640 0.0681 0.6173 0.0580 Uiso calc
H(25B) 0.3186 0.1567 0.7267 0.0580 Uiso calc
H(26A) 0.3247 0.0225 0.4945 0.0460 Uiso calc
H(26B) 0.3745 0.1907 0.5475 0.0460 Uiso calc
H(32A) 0.1270 -0.1959 0.2936 0.0490 Uiso calc
H(32B) 0.0599 -0.2704 0.1248 0.0490 Uiso calc
H(33A) 0.1163 -0.4503 0.1969 0.0580 Uiso calc
H(33B) 0.2759 -0.3634 0.2879 0.0580 Uiso calc
H(34A) 0.2678 -0.5514 0.0680 0.0550 Uiso calc
H(34B) 0.1537 -0.4905 -0.0176 0.0550 Uiso calc
H(35A) 0.3811 -0.4146 -0.0135 0.0590 Uiso calc
H(35B) 0.4419 -0.3417 0.1555 0.0590 Uiso calc
H(36A) 0.2373 -0.2427 -0.0136 0.0500 Uiso calc
H(36B) 0.3958 -0.1573 0.0859 0.0500 Uiso calc
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
O(1) Re O(1) 179.9990(10) ?
O(1) Re Cl(1) 0.4(5) ?
O(1) Re Cl(1) 179.6(5) ?
O(1) Re Cl(1) 179.6(5) ?
O(1) Re Cl(1) 0.4(5) ?
Cl(1) Re Cl(1) 180.0(5) ?
O(1) Re Cl(2) 91.0(5) ?
O(1) Re Cl(2) 89.0(5) ?
Cl(1) Re Cl(2) 90.76(12) ?
Cl(1) Re Cl(2) 89.24(12) ?
O(1) Re Cl(2) 89.0(5) ?
O(1) Re Cl(2) 91.0(5) ?
Cl(1) Re Cl(2) 89.24(12) ?
Cl(1) Re Cl(2) 90.76(12) ?
Cl(2) Re Cl(2) 180.00(5) ?
O(1) Re P(1) 91.7(5) ?
O(1) Re P(1) 88.3(5) ?
Cl(1) Re P(1) 91.97(9) ?
Cl(1) Re P(1) 88.03(9) ?
Cl(2) Re P(1) 90.68(5) ?
Cl(2) Re P(1) 89.32(5) ?
O(1) Re P(1) 88.3(5) ?
O(1) Re P(1) 91.7(5) ?
Cl(1) Re P(1) 88.03(9) ?
Cl(1) Re P(1) 91.97(9) ?
Cl(2) Re P(1) 89.31(5) ?
Cl(2) Re P(1) 90.69(5) ?
P(1) Re P(1) 180.00(5) ?
C(11) P(1) C(31) 103.0(3) ?
C(11) P(1) C(21) 111.1(3) ?
C(31) P(1) C(21) 103.3(3) ?
C(11) P(1) Re 112.94(19) ?
C(31) P(1) Re 112.9(2) ?
C(21) P(1) Re 112.74(19) ?
C(16) C(11) C(12) 108.8(6) ?
C(16) C(11) P(1) 118.1(5) ?
C(12) C(11) P(1) 114.9(4) ?
C(13) C(12) C(11) 110.8(6) ?
C(14) C(13) C(12) 111.6(7) ?
C(15) C(14) C(13) 111.1(7) ?
C(14) C(15) C(16) 112.1(6) ?
C(11) C(16) C(15) 111.0(6) ?
C(22) C(21) C(26) 110.5(5) ?
C(22) C(21) P(1) 116.2(5) ?
C(26) C(21) P(1) 114.5(4) ?
C(21) C(22) C(23) 110.3(6) ?
C(24) C(23) C(22) 112.5(6) ?
C(25) C(24) C(23) 110.7(6) ?
C(24) C(25) C(26) 111.7(6) ?
C(25) C(26) C(21) 110.4(5) ?
C(32) C(31) C(36) 112.4(5) ?
C(32) C(31) P(1) 113.2(4) ?
C(36) C(31) P(1) 113.3(5) ?
C(33) C(32) C(31) 112.2(6) ?
C(32) C(33) C(34) 110.3(6) ?
C(35) C(34) C(33) 110.8(6) ?
C(34) C(35) C(36) 111.5(6) ?
C(35) C(36) C(31) 110.9(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re O(1) 1.699(14) ?
Re O(1) 1.699(14) ?
Re Cl(1) 2.282(4) ?
Re Cl(1) 2.282(4) ?
Re Cl(2) 2.3822(16) ?
Re Cl(2) 2.3822(16) ?
Re P(1) 2.5322(14) ?
Re P(1) 2.5322(14) ?
P(1) C(11) 1.847(7) ?
P(1) C(31) 1.858(6) ?
P(1) C(21) 1.863(6) ?
C(11) C(16) 1.512(9) ?
C(11) C(12) 1.534(8) ?
C(12) C(13) 1.525(12) ?
C(13) C(14) 1.518(11) ?
C(14) C(15) 1.492(11) ?
C(15) C(16) 1.519(11) ?
C(21) C(22) 1.515(8) ?
C(21) C(26) 1.541(7) ?
C(22) C(23) 1.531(10) ?
C(23) C(24) 1.517(10) ?
C(24) C(25) 1.510(10) ?
C(25) C(26) 1.517(9) ?
C(31) C(32) 1.525(10) ?
C(31) C(36) 1.539(8) ?
C(32) C(33) 1.515(9) ?
C(33) C(34) 1.527(10) ?
C(34) C(35) 1.513(11) ?
C(35) C(36) 1.531(9) ?
