#------------------------------------------------------------------------------
#$Date: 2016-12-19 15:11:04 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/19/4321918.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_4321918
loop_
_publ_author_name
'Yan Ding'
'Wengan Wu'
'Phillip E. Fanwick'
'Richard A. Walton'
_publ_contact_author
;
     Richard A. Walton
     Department of Chemistry
     Purdue University
     1393 Brown Building
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       walton@chem.purdue.edu
_publ_contact_author_fax         '(765) 494 0239'
_publ_contact_author_phone       '(765) 494 5464'
_publ_section_title
;
 Reactions of the Dirhenium(II) Complexes Re2X4(μ-dppm)2 (X = Cl, Br;
 dppm = Ph2PCH2PPh2) with Isocyanides. 18.1 The Isolation and
 Characterization of Isomers of the [Re2Cl2(μ-dppm)2(CO)(CNXyl)3]2+
 Cation and Its Monocationic and Neutral Congeners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1918
_journal_page_last               1928
_journal_paper_doi               10.1021/ic981192q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C80.86 Cl3.72 F6 N3 O7 P4 Re2 S2'
_chemical_formula_weight         2004.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.091(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.582(5)
_cell_length_b                   16.344(6)
_cell_length_c                   23.656(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     8616(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX93_(Sheldrick,_1993)
_computing_structure_solution    none
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13550
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         2.67
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.2905
_exptl_absorpt_correction_T_min  0.1934
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         5.34
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'not refined, U=1.3 * Ueq of bonding atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         13540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.178
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1053P)²+103.4428P] where P=(Fo²+2Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.215
_refine_ls_wR_factor_obs         0.177
_reflns_number_observed          10090
_reflns_number_total             13550
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ic981192q_3.cif
_cod_data_source_block           Compound5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+103.4428P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.1053P)^2^+103.4428P] where P=(Fo^2^+2Fc^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8617(8)
_cod_original_formula_sum        'C80.86 CL3.72 F6 N3 O7 P4 RE2 S2'
_cod_database_code               4321918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
Re(1) 0.02311(2) 0.19491(3) 0.24482(2) 0.03517(17) Uani ?
Re(2) 0.02476(2) 0.11287(3) 0.33318(2) 0.03852(17) Uani ?
Cl(1) -0.00097(14) 0.3381(2) 0.22048(14) 0.0438(11) Uani ?
Cl(2) 0.01039(14) 0.0870(2) 0.43139(13) 0.0465(11) Uani ?
Cl(70) 0.4504(6) 0.0532(9) 0.9420(5) 0.221(7) Uani ?
Cl(71) 0.4057(9) -0.0282(10) 0.8342(7) 0.275(10) Uani ?
S(8) 0.2214(3) 0.0879(4) 0.8896(2) 0.105(2) Uani ?
S(9) 0.3505(2) 0.0725(3) 0.3815(2) 0.0792(17) Uani ?
P(1) -0.08494(14) 0.1683(2) 0.19012(14) 0.0369(11) Uani ?
P(2) -0.07835(15) 0.0534(2) 0.29153(15) 0.0406(11) Uani ?
P(3) 0.12852(14) 0.2440(2) 0.28855(14) 0.0421(11) Uani ?
P(4) 0.12737(15) 0.1520(2) 0.39844(15) 0.0478(11) Uani ?
F(801) 0.2437(8) 0.0792(13) 0.9991(6) 0.229(13) Uani ?
F(802) 0.2505(10) 0.1973(11) 0.9658(6) 0.243(16) Uani ?
F(803) 0.3174(7) 0.1091(16) 0.9711(7) 0.311(18) Uani ?
F(901) 0.3796(7) 0.1244(8) 0.2922(6) 0.140(7) Uani ?
F(902) 0.3224(8) 0.0251(12) 0.2722(7) 1.14(9) Uani ?
F(903) 0.4119(7) 0.0090(9) 0.3207(6) 0.153(8) Uani ?
O(40) -0.0214(4) 0.2830(6) 0.3520(4) 0.056(3) Uani ?
O(801) 0.1575(5) 0.0945(8) 0.8798(3) 0.129(8) Uani ?
O(802) 0.2365(5) 0.0033(7) 0.8826(3) 0.148(9) Uani ?
O(803) 0.2370(6) 0.1384(8) 0.8465(3) 0.210(14) Uani ?
O(901) 0.3126(6) 0.1345(8) 0.3747(3) 0.134(8) Uani ?
O(902) 0.4009(5) 0.0892(11) 0.4255(4) 0.54(3) Uani ?
O(903) 0.3260(8) 0.0051(7) 0.3947(5) 0.30(3) Uani ?
N(10) 0.0460(5) 0.2060(7) 0.1187(5) 0.048(4) Uani ?
N(20) 0.0590(5) -0.0817(8) 0.3534(5) 0.052(4) Uani ?
N(30) 0.0681(5) 0.0222(7) 0.2222(5) 0.052(4) Uani ?
C(1) -0.1017(5) 0.0634(7) 0.2091(6) 0.042(4) Uani ?
C(2) 0.1695(6) 0.1738(10) 0.3476(6) 0.053(4) Uani ?
C(10) 0.0363(6) 0.1988(7) 0.1630(6) 0.044(4) Uani ?
C(11) 0.0610(6) 0.2205(9) 0.0661(6) 0.050(5) Uani ?
C(12) 0.0928(7) 0.1588(12) 0.0487(7) 0.069(6) Uani ?
C(13) 0.1118(12) 0.1729(18) 0.0007(10) 0.115(11) Uani ?
C(14) 0.0969(14) 0.249(2) -0.0285(11) 0.139(14) Uani ?
C(15) 0.0653(12) 0.3082(16) -0.0107(9) 0.108(10) Uani ?
C(16) 0.0481(8) 0.2943(11) 0.0395(7) 0.069(6) Uani ?
C(17) 0.1081(10) 0.0788(12) 0.0814(9) 0.093(8) Uani ?
C(18) 0.0156(9) 0.3630(12) 0.0605(8) 0.086(7) Uani ?
C(20) 0.0517(6) -0.0135(10) 0.3451(6) 0.050(5) Uani ?
C(21) 0.0646(7) -0.1637(9) 0.3725(7) 0.063(6) Uani ?
C(22) 0.0545(9) -0.2266(11) 0.3282(9) 0.084(8) Uani ?
C(23) 0.0559(12) -0.3040(11) 0.3506(12) 0.112(11) Uani ?
C(24) 0.0642(13) -0.3224(14) 0.4099(12) 0.126(13) Uani ?
C(25) 0.0775(12) -0.2605(14) 0.4503(11) 0.113(11) Uani ?
C(26) 0.0750(8) -0.1778(11) 0.4329(8) 0.076(6) Uani ?
C(27) 0.0420(11) -0.2071(10) 0.2651(9) 0.098(10) Uani ?
C(28) 0.0850(11) -0.1122(12) 0.4756(8) 0.096(8) Uani ?
C(30) 0.0504(6) 0.0809(8) 0.2366(6) 0.046(4) Uani ?
C(31) 0.0847(7) -0.0480(9) 0.1966(8) 0.060(6) Uani ?
C(32) 0.0464(9) -0.0778(11) 0.1440(8) 0.073(7) Uani ?
C(33) 0.0649(11) -0.1488(12) 0.1230(10) 0.095(9) Uani ?
C(34) 0.1214(16) -0.1832(14) 0.1534(15) 0.128(16) Uani ?
C(35) 0.1578(13) -0.1507(14) 0.2045(16) 0.124(15) Uani ?
C(36) 0.1423(9) -0.0830(12) 0.2278(11) 0.085(8) Uani ?
C(37) -0.0139(10) -0.0365(15) 0.1130(9) 0.109(9) Uani ?
C(38) 0.1810(10) -0.0500(17) 0.2868(13) 0.132(12) Uani ?
C(40) -0.0043(6) 0.2239(9) 0.3412(6) 0.050(4) Uani ?
C(111) -0.1468(6) 0.2305(8) 0.1995(6) 0.044(4) Uani ?
C(112) -0.1379(7) 0.3000(9) 0.2325(7) 0.061(5) Uani ?
C(113) -0.1877(8) 0.3455(12) 0.2345(9) 0.082(7) Uani ?
C(114) -0.2433(8) 0.3186(12) 0.2035(9) 0.082(7) Uani ?
C(115) -0.2533(7) 0.2510(12) 0.1703(9) 0.088(7) Uani ?
C(116) -0.2047(6) 0.2058(10) 0.1684(8) 0.070(6) Uani ?
C(121) -0.1072(5) 0.1693(9) 0.1092(5) 0.045(4) Uani ?
C(122) -0.1254(7) 0.0994(12) 0.0748(7) 0.069(6) Uani ?
C(123) -0.1454(11) 0.1106(16) 0.0112(8) 0.104(10) Uani ?
C(124) -0.1465(9) 0.1820(18) -0.0143(8) 0.098(9) Uani ?
C(125) -0.1295(9) 0.2536(15) 0.0212(8) 0.094(8) Uani ?
C(126) -0.1087(7) 0.2430(11) 0.0829(6) 0.069(6) Uani ?
C(211) -0.1416(6) 0.0963(8) 0.3098(6) 0.044(4) Uani ?
C(212) -0.1361(7) 0.1580(10) 0.3498(7) 0.062(5) Uani ?
C(213) -0.1868(9) 0.1908(12) 0.3600(8) 0.078(7) Uani ?
C(214) -0.2414(8) 0.1579(13) 0.3314(9) 0.083(8) Uani ?
C(215) -0.2483(7) 0.0922(13) 0.2913(8) 0.082(7) Uani ?
C(216) -0.1974(6) 0.0613(12) 0.2818(7) 0.066(6) Uani ?
C(221) -0.0853(6) -0.0548(9) 0.3058(7) 0.053(5) Uani ?
C(222) -0.0968(8) -0.1133(9) 0.2621(8) 0.068(6) Uani ?
C(223) -0.1019(8) -0.1944(11) 0.2786(12) 0.093(9) Uani ?
C(224) -0.0936(8) -0.2159(12) 0.3352(10) 0.082(8) Uani ?
C(225) -0.0839(8) -0.1604(11) 0.3771(10) 0.081(8) Uani ?
C(226) -0.0795(7) -0.0807(11) 0.3636(8) 0.072(6) Uani ?
C(311) 0.1709(6) 0.2449(9) 0.2358(6) 0.047(4) Uani ?
C(312) 0.2106(7) 0.1847(10) 0.2340(7) 0.061(5) Uani ?
C(313) 0.2389(8) 0.1869(12) 0.1904(8) 0.077(7) Uani ?
C(314) 0.2245(9) 0.2500(13) 0.1498(8) 0.081(7) Uani ?
C(315) 0.1869(8) 0.3088(11) 0.1514(7) 0.066(6) Uani ?
C(316) 0.1580(7) 0.3069(9) 0.1933(6) 0.056(5) Uani ?
C(321) 0.1440(6) 0.3449(9) 0.3235(6) 0.053(4) Uani ?
C(322) 0.2013(8) 0.3770(13) 0.3337(8) 0.084(7) Uani ?
C(323) 0.2154(10) 0.4547(16) 0.3620(9) 0.104(9) Uani ?
C(324) 0.1760(13) 0.4949(14) 0.3782(9) 0.105(10) Uani ?
C(325) 0.1201(10) 0.4622(13) 0.3704(9) 0.095(8) Uani ?
C(326) 0.1042(8) 0.3859(10) 0.3433(7) 0.068(6) Uani ?
C(411) 0.1347(7) 0.2409(10) 0.4465(6) 0.057(5) Uani ?
C(412) 0.0899(7) 0.2682(11) 0.4675(7) 0.066(5) Uani ?
C(413) 0.1016(9) 0.3314(12) 0.5090(8) 0.077(6) Uani ?
C(414) 0.1557(10) 0.3676(13) 0.5296(8) 0.088(8) Uani ?
C(415) 0.2020(10) 0.3417(14) 0.5088(9) 0.097(8) Uani ?
C(416) 0.1923(7) 0.2789(13) 0.4685(7) 0.079(6) Uani ?
C(421) 0.1723(7) 0.0760(12) 0.4514(6) 0.066(5) Uani ?
C(422) 0.1688(9) 0.0744(15) 0.5084(7) 0.091(8) Uani ?
C(423) 0.2047(9) 0.0192(17) 0.5509(9) 0.113(9) Uani ?
C(424) 0.2416(10) -0.032(2) 0.5338(10) 0.142(12) Uani ?
C(425) 0.2460(11) -0.0304(19) 0.4781(11) 0.147(13) Uani ?
C(426) 0.2121(9) 0.0249(16) 0.4363(9) 0.110(9) Uani ?
C(700) 0.3952(18) 0.050(2) 0.8753(15) 0.157(17) Uani ?
C(804) 0.2607(6) 0.1204(10) 0.9608(6) 0.157(17) Uani ?
C(904) 0.3674(5) 0.0565(7) 0.3111(5) 0.64(7) Uani ?
H(13) 0.1337(12) 0.1339(18) -0.0122(10) 0.1490 Uiso ?
H(14) 0.1091(14) 0.260(2) -0.0614(11) 0.1810 Uiso ?
H(15) 0.0555(12) 0.3571(16) -0.0318(9) 0.1400 Uiso ?
H(1A) -0.0803(5) 0.0240(7) 0.1930(6) 0.0550 Uiso ?
H(1B) -0.1444(5) 0.0527(7) 0.1917(6) 0.0550 Uiso ?
H(23) 0.0509(12) -0.3475(11) 0.3240(12) 0.1460 Uiso ?
H(24) 0.0608(13) -0.3760(14) 0.4217(12) 0.1640 Uiso ?
H(25) 0.0886(12) -0.2730(14) 0.4908(11) 0.1460 Uiso ?
H(2A) 0.2079(6) 0.1977(10) 0.3700(6) 0.0690 Uiso ?
H(2B) 0.1769(6) 0.1232(10) 0.3299(6) 0.0690 Uiso ?
H(33) 0.0398(11) -0.1738(12) 0.0886(10) 0.1240 Uiso ?
H(34) 0.1337(16) -0.2295(14) 0.1378(15) 0.1670 Uiso ?
H(35) 0.1945(13) -0.1755(14) 0.2240(16) 0.1620 Uiso ?
H(112) -0.0992(7) 0.3174(9) 0.2535(7) 0.0790 Uiso ?
H(113) -0.1825(8) 0.3934(12) 0.2568(9) 0.1060 Uiso ?
H(114) -0.2761(8) 0.3487(12) 0.2054(9) 0.1060 Uiso ?
H(115) -0.2922(7) 0.2346(12) 0.1489(9) 0.1140 Uiso ?
H(116) -0.2108(6) 0.1580(10) 0.1458(8) 0.0910 Uiso ?
H(122) -0.1248(7) 0.0481(12) 0.0921(7) 0.0890 Uiso ?
H(123) -0.1581(11) 0.0649(16) -0.0131(8) 0.1360 Uiso ?
H(124) -0.1586(9) 0.1857(18) -0.0558(8) 0.1270 Uiso ?
H(125) -0.1321(9) 0.3053(15) 0.0040(8) 0.1220 Uiso ?
H(126) -0.0952(7) 0.2885(11) 0.1072(6) 0.0890 Uiso ?
H(17A) 0.0720(12) 0.048(4) 0.075(5) 0.1200 Uiso ?
H(17B) 0.127(5) 0.0890(12) 0.1233(12) 0.1200 Uiso ?
H(17C) 0.135(5) 0.049(4) 0.066(4) 0.1200 Uiso ?
H(18A) 0.011(5) 0.409(3) 0.034(3) 0.1110 Uiso ?
H(18B) 0.039(3) 0.379(5) 0.100(2) 0.1110 Uiso ?
H(18C) -0.023(2) 0.344(3) 0.060(5) 0.1110 Uiso ?
H(212) -0.0982(7) 0.1787(10) 0.3705(7) 0.0800 Uiso ?
H(213) -0.1830(9) 0.2345(12) 0.3862(8) 0.1030 Uiso ?
H(214) -0.2751(8) 0.1792(13) 0.3384(9) 0.1080 Uiso ?
H(215) -0.2859(7) 0.0701(13) 0.2717(8) 0.1060 Uiso ?
H(216) -0.2006(6) 0.0168(12) 0.2565(7) 0.0860 Uiso ?
H(222) -0.1010(8) -0.0996(9) 0.2227(8) 0.0890 Uiso ?
H(223) -0.1114(8) -0.2347(11) 0.2493(12) 0.1210 Uiso ?
H(224) -0.0946(8) -0.2709(12) 0.3449(10) 0.1060 Uiso ?
H(225) -0.0801(8) -0.1757(11) 0.4160(10) 0.1050 Uiso ?
H(226) -0.0723(7) -0.0419(11) 0.3939(8) 0.0940 Uiso ?
H(27A) 0.076(2) -0.220(8) 0.2537(18) 0.1280 Uiso ?
H(27B) 0.033(6) -0.150(2) 0.2587(15) 0.1280 Uiso ?
H(27C) 0.008(4) -0.239(7) 0.2413(10) 0.1280 Uiso ?
H(28A) 0.123(3) -0.087(6) 0.481(5) 0.1250 Uiso ?
H(28B) 0.085(6) -0.1335(19) 0.5133(19) 0.1250 Uiso ?
H(28C) 0.054(4) -0.072(4) 0.461(3) 0.1250 Uiso ?
H(312) 0.2188(7) 0.1423(10) 0.2618(7) 0.0790 Uiso ?
H(313) 0.2665(8) 0.1469(12) 0.1890(8) 0.1010 Uiso ?
H(314) 0.2421(9) 0.2512(13) 0.1199(8) 0.1060 Uiso ?
H(315) 0.1798(8) 0.3517(11) 0.1242(7) 0.0860 Uiso ?
H(316) 0.1300(7) 0.3470(9) 0.1933(6) 0.0730 Uiso ?
H(322) 0.2297(8) 0.3482(13) 0.3222(8) 0.1090 Uiso ?
H(323) 0.2534(10) 0.4769(16) 0.3689(9) 0.1360 Uiso ?
H(324) 0.1856(13) 0.5465(14) 0.3953(9) 0.1370 Uiso ?
H(325) 0.0927(10) 0.4913(13) 0.3833(9) 0.1240 Uiso ?
H(326) 0.0667(8) 0.3635(10) 0.3389(7) 0.0890 Uiso ?
H(37A) -0.0455(11) -0.069(5) 0.119(6) 0.1420 Uiso ?
H(37B) -0.020(3) -0.032(9) 0.0710(14) 0.1420 Uiso ?
H(37C) -0.014(3) 0.017(4) 0.130(5) 0.1420 Uiso ?
H(38A) 0.1568(16) -0.020(10) 0.305(4) 0.1720 Uiso ?
H(38B) 0.211(5) -0.015(9) 0.2807(15) 0.1720 Uiso ?
H(38C) 0.200(6) -0.0945(17) 0.312(3) 0.1720 Uiso ?
H(412) 0.0520(7) 0.2444(11) 0.4539(7) 0.0860 Uiso ?
H(413) 0.0712(9) 0.3493(12) 0.5229(8) 0.1000 Uiso ?
H(414) 0.1623(10) 0.4096(13) 0.5575(8) 0.1140 Uiso ?
H(415) 0.2393(10) 0.3672(14) 0.5225(9) 0.1260 Uiso ?
H(416) 0.2233(7) 0.2609(13) 0.4553(7) 0.1020 Uiso ?
H(422) 0.1428(9) 0.1096(15) 0.5188(7) 0.1180 Uiso ?
H(423) 0.2032(9) 0.0177(17) 0.5897(9) 0.1460 Uiso ?
H(424) 0.2647(10) -0.069(2) 0.5614(10) 0.1850 Uiso ?
H(425) 0.2717(11) -0.0665(19) 0.4680(11) 0.1910 Uiso ?
H(426) 0.2161(9) 0.0279(16) 0.3985(9) 0.1420 Uiso ?
H(70A) 0.3568(18) 0.044(2) 0.8816(15) 0.2050 Uiso ?
H(70B) 0.3946(18) 0.101(2) 0.8541(15) 0.2050 Uiso ?
