#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317458.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_4317458
loop_
_publ_author_name
'Shan-Ming Kuang'
'Phillip E. Fanwick'
'Richard A. Walton'
_publ_section_title
;
 Unsymmetrical Dirhenium Complexes That Contain [Re2]6+ and [Re2]5+ Cores
 Complexed by Tridentate Ligands with P2O and P2N Donor Sets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              405
_journal_page_last               412
_journal_paper_doi               10.1021/ic010983g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39 H36 Cl4 N O2 P2 Re2'
_chemical_formula_weight         1126.89
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3707(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6460(4)
_cell_length_b                   9.0831(3)
_cell_length_c                   16.0974(8)
_cell_measurement_reflns_used    21431
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3743.3(2)
_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)
     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      149
_diffrn_measured_fraction_theta_max 0.9720
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        21.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    6.959
_exptl_absorpt_correction_T_max  0.4986
_exptl_absorpt_correction_T_min  0.2769
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.00
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.56
_refine_ls_d_res_high            0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0146P)²+0.0000P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                5897
_reflns_number_total             8307
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            ic010983g_3.cif
_cod_data_source_block           KSM81
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (94
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3743.3(3)
_cod_original_formula_sum        'C39 H36 Cl4 N1 O2 P2 Re2'
_cod_database_code               4317458
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_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(1) 0.245091(12) 0.24120(3) 0.212726(17) 0.02141(9) Uani ?
Re(2) 0.264314(13) 0.09279(3) 0.324620(19) 0.02719(9) Uani ?
Cl(11) 0.22149(7) 0.08753(19) 0.09749(10) 0.0233(5) Uani ?
Cl(21) 0.25326(8) -0.1454(2) 0.26949(12) 0.0338(6) Uani ?
Cl(22) 0.19306(9) 0.0624(2) 0.39905(14) 0.0527(8) Uani ?
Cl(23) 0.35238(9) 0.0496(3) 0.34162(14) 0.0527(8) Uani ?
P(1) 0.15370(8) 0.2830(2) 0.22857(11) 0.0226(6) Uani ?
P(2) 0.33096(8) 0.2770(2) 0.16155(11) 0.0250(6) Uani ?
O(1) 0.26130(17) 0.4223(5) 0.2905(3) 0.0216(15) Uani ?
O(2) 0.2802(2) 0.2758(5) 0.3966(3) 0.0291(15) Uani ?
N(11) 0.2293(2) 0.4319(6) 0.1197(3) 0.0198(17) Uani ?
C(1) 0.2764(3) 0.4062(8) 0.3635(5) 0.027(2) Uani ?
C(2) 0.2919(3) 0.5349(8) 0.4173(4) 0.029(2) Uani ?
C(12) 0.1825(3) 0.5020(8) 0.1176(4) 0.023(2) Uani ?
C(13) 0.1769(3) 0.6427(8) 0.0872(4) 0.029(2) Uani ?
C(14) 0.2192(3) 0.7134(9) 0.0565(4) 0.035(3) Uani ?
C(15) 0.2654(3) 0.6379(8) 0.0528(5) 0.036(3) Uani ?
C(16) 0.2696(3) 0.4995(8) 0.0846(4) 0.025(2) Uani ?
C(17) 0.1374(3) 0.4095(7) 0.1408(4) 0.025(2) Uani ?
C(18) 0.3160(3) 0.4031(8) 0.0730(4) 0.031(2) Uani ?
C(111) 0.1041(3) 0.1426(8) 0.2143(4) 0.026(2) Uani ?
C(112) 0.0526(3) 0.1796(9) 0.1922(4) 0.031(3) Uani ?
C(113) 0.0145(3) 0.0719(8) 0.1796(4) 0.030(3) Uani ?
C(114) 0.0276(3) -0.0743(9) 0.1891(5) 0.035(3) Uani ?
C(115) 0.0780(3) -0.1138(8) 0.2110(4) 0.033(3) Uani ?
C(116) 0.1170(3) -0.0067(8) 0.2223(4) 0.028(2) Uani ?
C(121) 0.1360(3) 0.3905(8) 0.3183(4) 0.024(2) Uani ?
C(122) 0.1088(3) 0.3288(9) 0.3828(4) 0.031(3) Uani ?
C(123) 0.0971(3) 0.4124(9) 0.4512(5) 0.037(3) Uani ?
C(124) 0.1128(3) 0.5554(9) 0.4563(5) 0.037(3) Uani ?
C(125) 0.1393(3) 0.6206(9) 0.3948(5) 0.038(3) Uani ?
C(126) 0.1509(3) 0.5381(8) 0.3252(5) 0.032(3) Uani ?
C(211) 0.3677(3) 0.1317(8) 0.1140(4) 0.027(2) Uani ?
C(212) 0.3597(3) -0.0148(8) 0.1306(4) 0.028(2) Uani ?
C(213) 0.3884(3) -0.1214(9) 0.0922(5) 0.036(3) Uani ?
C(214) 0.4245(3) -0.0829(10) 0.0358(5) 0.037(3) Uani ?
C(215) 0.4321(3) 0.0639(10) 0.0179(5) 0.041(3) Uani ?
C(216) 0.4050(3) 0.1709(9) 0.0562(5) 0.035(3) Uani ?
C(221) 0.3795(3) 0.3853(8) 0.2237(4) 0.026(2) Uani ?
C(222) 0.4272(3) 0.3240(9) 0.2521(4) 0.035(3) Uani ?
C(223) 0.4655(3) 0.4103(11) 0.2933(5) 0.045(3) Uani ?
C(224) 0.4546(3) 0.5579(11) 0.3094(5) 0.048(3) Uani ?
C(225) 0.4073(3) 0.6169(9) 0.2833(4) 0.037(3) Uani ?
C(226) 0.3703(3) 0.5313(9) 0.2410(4) 0.032(3) Uani ?
C(901) -0.0201(4) 0.1316(10) 0.4710(6) 0.054(3) Uani ?
C(902) 0.0090(4) 0.0477(11) 0.4223(6) 0.052(3) Uani ?
C(903) 0.0311(4) -0.0794(11) 0.4509(6) 0.052(3) Uani ?
C(911) 0.4812(5) -0.0067(11) 0.4215(7) 0.061(4) Uani ?
C(912) 0.5259(4) 0.0439(10) 0.4303(6) 0.046(3) Uani ?
C(913) 0.5498(5) 0.0493(10) 0.5129(8) 0.072(4) Uani ?
H(13) 0.1447 0.6900 0.0874 0.0350 Uiso calc
H(14) 0.2165 0.8106 0.0385 0.0420 Uiso calc
H(15) 0.2937 0.6813 0.0287 0.0440 Uiso calc
H(2A) 0.3293 0.5446 0.4204 0.0440 Uiso calc
H(2B) 0.2801 0.5198 0.4722 0.0440 Uiso calc
H(2C) 0.2764 0.6229 0.3939 0.0440 Uiso calc
H(112) 0.0434 0.2782 0.1858 0.0370 Uiso calc
H(113) -0.0198 0.0985 0.1648 0.0360 Uiso calc
H(114) 0.0021 -0.1465 0.1806 0.0410 Uiso calc
H(115) 0.0865 -0.2127 0.2184 0.0400 Uiso calc
H(116) 0.1514 -0.0346 0.2351 0.0340 Uiso calc
H(122) 0.0985 0.2306 0.3797 0.0370 Uiso calc
H(123) 0.0785 0.3711 0.4933 0.0440 Uiso calc
H(124) 0.1054 0.6103 0.5029 0.0440 Uiso calc
H(125) 0.1495 0.7187 0.3993 0.0460 Uiso calc
H(126) 0.1688 0.5817 0.2829 0.0390 Uiso calc
H(17A) 0.1251 0.3522 0.0928 0.0300 Uiso calc
H(17B) 0.1092 0.4736 0.1556 0.0300 Uiso calc
H(18A) 0.3462 0.4649 0.0654 0.0370 Uiso calc
H(18B) 0.3096 0.3453 0.0228 0.0370 Uiso calc
H(212) 0.3349 -0.0423 0.1677 0.0340 Uiso calc
H(213) 0.3833 -0.2202 0.1046 0.0420 Uiso calc
H(214) 0.4435 -0.1552 0.0100 0.0440 Uiso calc
H(215) 0.4561 0.0901 -0.0207 0.0500 Uiso calc
H(216) 0.4109 0.2696 0.0444 0.0420 Uiso calc
H(222) 0.4335 0.2245 0.2434 0.0420 Uiso calc
H(223) 0.4978 0.3702 0.3098 0.0540 Uiso calc
H(224) 0.4795 0.6161 0.3380 0.0570 Uiso calc
H(225) 0.4002 0.7152 0.2941 0.0450 Uiso calc
H(226) 0.3383 0.5729 0.2238 0.0390 Uiso calc
H(901) -0.0325 0.2228 0.4525 0.0650 Uiso calc
H(902) 0.0140 0.0777 0.3680 0.0630 Uiso calc
H(903) 0.0536 -0.1314 0.4183 0.0630 Uiso calc
H(911) 0.4668 -0.0176 0.3675 0.0730 Uiso calc
H(912) 0.5434 0.0771 0.3849 0.0550 Uiso calc
H(913) 0.5842 0.0795 0.5230 0.0860 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(1) Re(2) 88.07(13) yes
O(1) Re(1) N(11) 79.58(19) yes
Re(2) Re(1) N(11) 167.65(13) yes
O(1) Re(1) Cl(11) 164.27(14) yes
Re(2) Re(1) Cl(11) 107.66(4) yes
N(11) Re(1) Cl(11) 84.69(14) yes
O(1) Re(1) P(1) 88.46(13) yes
Re(2) Re(1) P(1) 100.16(5) yes
N(11) Re(1) P(1) 79.35(15) yes
Cl(11) Re(1) P(1) 88.30(6) yes
O(1) Re(1) P(2) 86.86(13) yes
Re(2) Re(1) P(2) 100.93(5) yes
N(11) Re(1) P(2) 78.88(15) yes
Cl(11) Re(1) P(2) 90.47(6) yes
P(1) Re(1) P(2) 158.21(6) yes
O(2) Re(2) Cl(22) 86.52(15) yes
O(2) Re(2) Re(1) 89.62(13) yes
Cl(22) Re(2) Re(1) 110.30(6) yes
O(2) Re(2) Cl(23) 84.85(15) yes
Cl(22) Re(2) Cl(23) 137.50(8) yes
Re(1) Re(2) Cl(23) 111.17(6) yes
O(2) Re(2) Cl(21) 166.98(14) yes
Cl(22) Re(2) Cl(21) 90.25(8) yes
Re(1) Re(2) Cl(21) 103.32(5) yes
Cl(23) Re(2) Cl(21) 89.06(8) yes
C(111) P(1) C(121) 105.8(3) yes
C(111) P(1) C(17) 102.5(3) yes
C(121) P(1) C(17) 102.5(3) yes
C(111) P(1) Re(1) 124.0(3) yes
C(121) P(1) Re(1) 117.3(2) yes
C(17) P(1) Re(1) 101.2(2) yes
C(211) P(2) C(221) 105.5(3) yes
C(211) P(2) C(18) 102.4(3) yes
C(221) P(2) C(18) 101.0(3) yes
C(211) P(2) Re(1) 123.4(3) yes
C(221) P(2) Re(1) 119.2(2) yes
C(18) P(2) Re(1) 101.2(2) yes
C(1) O(1) Re(1) 121.4(5) yes
C(1) O(2) Re(2) 120.0(5) yes
C(16) N(11) C(12) 118.2(6) yes
C(16) N(11) Re(1) 120.1(4) yes
C(12) N(11) Re(1) 119.3(4) yes
O(1) C(1) O(2) 120.9(7) yes
O(1) C(1) C(2) 121.4(6) yes
O(2) C(1) C(2) 117.7(7) yes
N(11) C(12) C(13) 121.3(7) yes
N(11) C(12) C(17) 115.2(6) yes
C(13) C(12) C(17) 123.2(7) yes
C(12) C(13) C(14) 119.6(7) yes
C(15) C(14) C(13) 118.8(7) yes
C(16) C(15) C(14) 119.7(8) yes
N(11) C(16) C(15) 122.0(7) yes
N(11) C(16) C(18) 114.8(6) yes
C(15) C(16) C(18) 122.7(7) yes
C(12) C(17) P(1) 113.5(5) yes
C(16) C(18) P(2) 113.3(5) yes
C(112) C(111) C(116) 118.3(7) yes
C(112) C(111) P(1) 120.9(6) yes
C(116) C(111) P(1) 120.7(6) yes
C(113) C(112) C(111) 121.1(7) yes
C(114) C(113) C(112) 119.9(7) yes
C(115) C(114) C(113) 120.2(7) yes
C(114) C(115) C(116) 120.5(7) yes
C(115) C(116) C(111) 119.9(7) yes
C(126) C(121) C(122) 118.2(7) yes
C(126) C(121) P(1) 119.7(6) yes
C(122) C(121) P(1) 122.1(6) yes
C(123) C(122) C(121) 120.7(7) yes
C(124) C(123) C(122) 119.6(8) yes
C(123) C(124) C(125) 121.8(8) yes
C(124) C(125) C(126) 119.2(8) yes
C(125) C(126) C(121) 120.5(8) yes
C(212) C(211) C(216) 119.1(7) yes
C(212) C(211) P(2) 122.2(6) yes
C(216) C(211) P(2) 118.7(6) yes
C(211) C(212) C(213) 120.0(7) yes
C(214) C(213) C(212) 120.8(8) yes
C(213) C(214) C(215) 119.4(7) yes
C(216) C(215) C(214) 120.8(8) yes
C(215) C(216) C(211) 119.9(8) yes
C(226) C(221) C(222) 118.4(7) yes
C(226) C(221) P(2) 120.4(6) yes
C(222) C(221) P(2) 121.2(6) yes
C(223) C(222) C(221) 120.7(8) yes
C(222) C(223) C(224) 119.0(8) yes
C(225) C(224) C(223) 120.1(8) yes
C(224) C(225) C(226) 120.3(8) yes
C(225) C(226) C(221) 121.4(8) yes
C(902) C(901) C(903) 118.8(9) yes
C(901) C(902) C(903) 121.2(9) yes
C(902) C(903) C(901) 119.7(9) yes
C(912) C(911) C(913) 125.2(11) yes
C(911) C(912) C(913) 117.5(9) yes
C(911) C(913) C(912) 117.1(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re(1) O(1) 2.094(4) yes
Re(1) Re(2) 2.2804(4) yes
Re(1) N(11) 2.310(5) yes
Re(1) Cl(11) 2.3715(16) yes
Re(1) P(1) 2.403(2) yes
Re(1) P(2) 2.418(2) yes
Re(2) O(2) 2.053(5) yes
Re(2) Cl(22) 2.260(2) yes
Re(2) Cl(23) 2.293(2) yes
Re(2) Cl(21) 2.3496(18) yes
P(1) C(111) 1.807(7) yes
P(1) C(121) 1.823(7) yes
P(1) C(17) 1.849(7) yes
P(2) C(211) 1.817(8) yes
P(2) C(221) 1.837(7) yes
P(2) C(18) 1.852(7) yes
O(1) C(1) 1.225(8) yes
O(2) C(1) 1.300(8) yes
N(11) C(16) 1.355(9) yes
N(11) C(12) 1.357(8) yes
C(1) C(2) 1.495(10) yes
C(12) C(13) 1.373(9) yes
C(12) C(17) 1.493(9) yes
C(13) C(14) 1.377(10) yes
C(14) C(15) 1.373(10) yes
C(15) C(16) 1.359(10) yes
C(16) C(18) 1.498(10) yes
C(111) C(112) 1.389(10) yes
C(111) C(116) 1.400(9) yes
C(112) C(113) 1.389(10) yes
C(113) C(114) 1.376(9) yes
C(114) C(115) 1.368(10) yes
C(115) C(116) 1.399(9) yes
C(121) C(126) 1.398(9) yes
C(121) C(122) 1.401(10) yes
C(122) C(123) 1.384(10) yes
C(123) C(124) 1.362(10) yes
C(124) C(125) 1.368(11) yes
C(125) C(126) 1.394(10) yes
C(211) C(212) 1.376(10) yes
C(211) C(216) 1.418(10) yes
C(212) C(213) 1.385(10) yes
C(213) C(214) 1.379(10) yes
C(214) C(215) 1.381(10) yes
C(215) C(216) 1.364(10) yes
C(221) C(226) 1.379(10) yes
C(221) C(222) 1.396(10) yes
C(222) C(223) 1.392(10) yes
C(223) C(224) 1.397(11) yes
C(224) C(225) 1.369(11) yes
C(225) C(226) 1.376(10) yes
C(901) C(902) 1.350(12) yes
C(901) C(903) 1.390(11) yes
C(902) C(903) 1.354(11) yes
C(903) C(901) 1.390(11) yes
C(911) C(912) 1.236(12) yes
C(911) C(913) 1.412(13) yes
C(912) C(913) 1.432(13) yes
C(913) C(911) 1.412(13) yes
