#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008306.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_2008306
loop_
_publ_author_name
'Pan, Guohua'
'Zhuang, Botao'
'Chen, Jiutong'
_publ_section_title
;A mixed tribridging dimolybdenum(I) compound,
 bis(μ-benzenethiolato-S:S)hexacarbonyl-μ-iodo-dimolybdenum(I)(Mo---Mo)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              297
_journal_page_last               298
_journal_paper_doi               10.1107/S0108270198012025
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C16 H36 N) [Mo2 I (C6 H5 S)2 (C O)6]'
_chemical_formula_moiety         'C34 H46 I Mo2 N O6 S2'
_chemical_formula_sum            'C34 H46 I Mo2 N O6 S2'
_chemical_formula_weight         947.62
_chemical_name_systematic
;
bis(μ-benzenethiolato-S:S)hexacarbonyl-μ-iodo-dimolybdenum(I)(Mo---Mo)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8951(4)
_cell_length_b                   16.2430(7)
_cell_length_c                   25.0787(10)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.49
_cell_volume                     4030.7(3)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994b)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω 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  0.038
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13287
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0168P)²+2.8450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          4719
_reflns_number_total             6816
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1215.cif
_cod_data_source_block           gp923
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0168P)^2^+2.8450P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0168P)^2^+2.8450P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008306
_cod_database_fobs_code          2008306
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
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I 0.29778(4) 0.38945(2) 0.17174(2) 0.05823(14) Uani d . 1 . I
Mo1 0.34854(5) 0.30345(3) 0.07043(2) 0.04543(15) Uani d . 1 . Mo
Mo2 0.22824(5) 0.21362(3) 0.15707(2) 0.04485(15) Uani d . 1 . Mo
S1 0.10390(14) 0.28406(9) 0.08405(6) 0.0484(4) Uani d . 1 . S
S2 0.47350(14) 0.22083(9) 0.13727(6) 0.0492(4) Uani d . 1 . S
C1 0.5304(6) 0.3550(4) 0.0599(2) 0.056(2) Uani d . 1 . C
C2 0.2908(6) 0.3896(4) 0.0170(3) 0.065(2) Uani d . 1 . C
C3 0.3791(6) 0.2336(4) 0.0100(3) 0.057(2) Uani d . 1 . C
C4 0.2934(6) 0.1704(4) 0.2274(3) 0.060(2) Uani d . 1 . C
C5 0.0455(6) 0.2126(4) 0.1899(2) 0.055(2) Uani d . 1 . C
C6 0.1865(6) 0.1018(4) 0.1343(2) 0.055(2) Uani d . 1 . C
C11 0.0106(5) 0.2183(3) 0.0403(2) 0.0468(14) Uani d . 1 . C
C12 0.0633(6) 0.1515(4) 0.0136(3) 0.066(2) Uani d . 1 . C
H12A 0.1538(6) 0.1377(4) 0.0183(3) 0.079 Uiso calc R 1 . H
C13 -0.0170(7) 0.1049(4) -0.0203(3) 0.071(2) Uani d . 1 . C
H13A 0.0198(7) 0.0608(4) -0.0388(3) 0.085 Uiso calc R 1 . H
C14 -0.1507(8) 0.1241(5) -0.0263(3) 0.077(2) Uani d . 1 . C
H14A -0.2053(8) 0.0928(5) -0.0488(3) 0.093 Uiso calc R 1 . H
C15 -0.2038(6) 0.1887(5) 0.0005(3) 0.078(2) Uani d . 1 . C
H15A -0.2951(6) 0.2009(5) -0.0034(3) 0.094 Uiso calc R 1 . H
C16 -0.1238(6) 0.2368(4) 0.0336(2) 0.060(2) Uani d . 1 . C
H16A -0.1611(6) 0.2816(4) 0.0512(2) 0.072 Uiso calc R 1 . H
C21 0.5530(5) 0.1292(3) 0.1135(2) 0.0477(14) Uani d . 1 . C
C22 0.6861(6) 0.1184(4) 0.1290(2) 0.059(2) Uani d . 1 . C
H22A 0.7295(6) 0.1581(4) 0.1497(2) 0.070 Uiso calc R 1 . H
C23 0.7540(7) 0.0479(5) 0.1136(3) 0.076(2) Uani d . 1 . C
H23A 0.8435(7) 0.0403(5) 0.1241(3) 0.091 Uiso calc R 1 . H
C24 0.6912(8) -0.0110(4) 0.0829(3) 0.073(2) Uani d . 1 . C
H24A 0.7372(8) -0.0586(4) 0.0734(3) 0.088 Uiso calc R 1 . H
C25 0.5598(7) 0.0008(4) 0.0664(2) 0.067(2) Uani d . 1 . C
H25A 0.5170(7) -0.0385(4) 0.0452(2) 0.081 Uiso calc R 1 . H
C26 0.4921(6) 0.0711(4) 0.0814(2) 0.057(2) Uani d . 1 . C
H26A 0.4038(6) 0.0794(4) 0.0696(2) 0.069 Uiso calc R 1 . H
O1 0.6322(5) 0.3859(3) 0.0542(2) 0.090(2) Uani d . 1 . O
O2 0.2661(5) 0.4360(3) -0.0150(2) 0.108(2) Uani d . 1 . O
O3 0.4028(5) 0.1935(3) -0.0271(2) 0.0851(15) Uani d . 1 . O
O4 0.3270(5) 0.1435(3) 0.2675(2) 0.097(2) Uani d . 1 . O
O5 -0.0591(5) 0.2089(3) 0.2081(2) 0.086(2) Uani d . 1 . O
O6 0.1540(5) 0.0363(3) 0.1221(2) 0.0805(14) Uani d . 1 . O
N 0.6960(5) -0.0251(3) 0.2947(2) 0.0574(13) Uani d . 1 . N
C31 0.7791(6) -0.1021(4) 0.2847(3) 0.064(2) Uani d . 1 . C
H31A 0.8448(6) -0.1075(4) 0.3134(3) 0.077 Uiso calc R 1 . H
H31B 0.7194(6) -0.1493(4) 0.2864(3) 0.077 Uiso calc R 1 . H
C32 0.8526(6) -0.1050(4) 0.2329(3) 0.077(2) Uani d . 1 . C
H32A 0.9328(6) -0.0709(4) 0.2353(3) 0.093 Uiso calc R 1 . H
H32B 0.7951(6) -0.0828(4) 0.2049(3) 0.093 Uiso calc R 1 . H
C33 0.8932(9) -0.1925(5) 0.2185(3) 0.107(3) Uani d . 1 . C
H33A 0.9600(9) -0.2116(5) 0.2442(3) 0.128 Uiso calc R 1 . H
H33B 0.8146(9) -0.2278(5) 0.2214(3) 0.128 Uiso calc R 1 . H
C34 0.9492(10) -0.2009(6) 0.1646(4) 0.150(4) Uani d . 1 . C
H34A 0.9728(10) -0.2573(6) 0.1582(4) 0.225 Uiso calc R 1 . H
H34B 1.0285(10) -0.1671(6) 0.1615(4) 0.225 Uiso calc R 1 . H
H34C 0.8830(10) -0.1836(6) 0.1387(4) 0.225 Uiso calc R 1 . H
C41 0.7860(6) 0.0507(4) 0.2965(3) 0.071(2) Uani d . 1 . C
H41A 0.7291(6) 0.0991(4) 0.2993(3) 0.085 Uiso calc R 1 . H
H41B 0.8342(6) 0.0545(4) 0.2630(3) 0.085 Uiso calc R 1 . H
C42 0.8892(6) 0.0522(4) 0.3421(3) 0.073(2) Uani d . 1 . C
H42A 0.8428(6) 0.0436(4) 0.3756(3) 0.088 Uiso calc R 1 . H
H42B 0.9529(6) 0.0075(4) 0.3375(3) 0.088 Uiso calc R 1 . H
C43 0.9635(9) 0.1309(5) 0.3445(4) 0.119(3) Uani d . 1 . C
H43A 0.8992(9) 0.1754(5) 0.3490(4) 0.143 Uiso calc R 1 . H
H43B 1.0087(9) 0.1395(5) 0.3107(4) 0.143 Uiso calc R 1 . H
C44 1.0663(8) 0.1350(5) 0.3886(4) 0.126(3) Uani d . 1 . C
H44A 1.1110(8) 0.1874(5) 0.3877(4) 0.189 Uiso calc R 1 . H
H44B 1.1316(8) 0.0919(5) 0.3840(4) 0.189 Uiso calc R 1 . H
H44C 1.0222(8) 0.1282(5) 0.4222(4) 0.189 Uiso calc R 1 . H
C51 0.5932(6) -0.0121(4) 0.2492(2) 0.059(2) Uani d . 1 . C
H51A 0.5298(6) 0.0302(4) 0.2600(2) 0.071 Uiso calc R 1 . H
H51B 0.6409(6) 0.0083(4) 0.2183(2) 0.071 Uiso calc R 1 . H
C52 0.5145(6) -0.0874(4) 0.2331(2) 0.064(2) Uani d . 1 . C
H52A 0.4767(6) -0.1131(4) 0.2645(2) 0.077 Uiso calc R 1 . H
H52B 0.5747(6) -0.1267(4) 0.2164(2) 0.077 Uiso calc R 1 . H
C53 0.4028(7) -0.0655(4) 0.1950(3) 0.082(2) Uani d . 1 . C
H53A 0.4380(7) -0.0296(4) 0.1675(3) 0.098 Uiso calc R 1 . H
H53B 0.3332(7) -0.0356(4) 0.2139(3) 0.098 Uiso calc R 1 . H
C54 0.3407(8) -0.1411(5) 0.1690(3) 0.111(3) Uani d . 1 . C
H54A 0.2698(8) -0.1245(5) 0.1450(3) 0.166 Uiso calc R 1 . H
H54B 0.3042(8) -0.1764(5) 0.1961(3) 0.166 Uiso calc R 1 . H
H54C 0.4088(8) -0.1703(5) 0.1496(3) 0.166 Uiso calc R 1 . H
C61 0.6225(6) -0.0361(4) 0.3472(2) 0.063(2) Uani d . 1 . C
H61A 0.6873(6) -0.0543(4) 0.3739(2) 0.076 Uiso calc R 1 . H
H61B 0.5560(6) -0.0796(4) 0.3429(2) 0.076 Uiso calc R 1 . H
C62 0.5510(6) 0.0406(4) 0.3680(3) 0.069(2) Uani d . 1 . C
H62A 0.6169(6) 0.0838(4) 0.3744(3) 0.083 Uiso calc R 1 . H
H62B 0.4871(6) 0.0602(4) 0.3414(3) 0.083 Uiso calc R 1 . H
C63 0.4774(7) 0.0219(4) 0.4191(3) 0.075(2) Uani d . 1 . C
H63A 0.5394(7) -0.0038(4) 0.4443(3) 0.090 Uiso calc R 1 . H
H63B 0.4047(7) -0.0166(4) 0.4118(3) 0.090 Uiso calc R 1 . H
C64 0.4192(8) 0.1002(5) 0.4440(3) 0.099(3) Uani d . 1 . C
H64A 0.3730(8) 0.0864(5) 0.4763(3) 0.148 Uiso calc R 1 . H
H64B 0.3569(8) 0.1253(5) 0.4194(3) 0.148 Uiso calc R 1 . H
H64C 0.4913(8) 0.1379(5) 0.4519(3) 0.148 Uiso calc R 1 . H
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_publ_flag
Mo1 I Mo2 58.43(2) yes
C3 Mo1 C1 89.8(2) ?
C3 Mo1 C2 86.1(3) ?
C1 Mo1 C2 82.7(2) ?
C3 Mo1 S1 101.2(2) ?
C1 Mo1 S1 162.6(2) ?
C2 Mo1 S1 84.7(2) ?
C3 Mo1 S2 97.7(2) ?
C1 Mo1 S2 82.6(2) ?
C2 Mo1 S2 164.8(2) ?
S1 Mo1 S2 108.84(5) yes
C3 Mo1 Mo2 111.4(2) ?
C1 Mo1 Mo2 133.4(2) ?
C2 Mo1 Mo2 137.4(2) ?
S1 Mo1 Mo2 54.53(4) ?
S2 Mo1 Mo2 54.63(4) ?
C3 Mo1 I 172.0(2) ?
C1 Mo1 I 94.3(2) ?
C2 Mo1 I 101.2(2) ?
S1 Mo1 I 76.53(4) ?
S2 Mo1 I 76.13(4) ?
Mo2 Mo1 I 61.03(2) ?
C6 Mo2 C5 85.5(2) ?
C6 Mo2 C4 89.8(2) ?
C5 Mo2 C4 85.4(2) ?
C6 Mo2 S1 96.4(2) ?
C5 Mo2 S1 82.1(2) ?
C4 Mo2 S1 165.5(2) ?
C6 Mo2 S2 101.0(2) ?
C5 Mo2 S2 167.0(2) ?
C4 Mo2 S2 83.3(2) ?
S1 Mo2 S2 108.10(5) yes
C6 Mo2 Mo1 109.8(2) ?
C5 Mo2 Mo1 134.2(2) ?
C4 Mo2 Mo1 135.2(2) ?
S1 Mo2 Mo1 54.18(4) ?
S2 Mo2 Mo1 54.23(4) ?
C6 Mo2 I 170.1(2) ?
C5 Mo2 I 99.7(2) ?
C4 Mo2 I 99.0(2) ?
S1 Mo2 I 76.11(4) ?
S2 Mo2 I 75.69(4) ?
Mo1 Mo2 I 60.55(2) ?
C11 S1 Mo1 119.7(2) ?
C11 S1 Mo2 115.4(2) ?
Mo1 S1 Mo2 71.29(4) yes
C21 S2 Mo1 116.4(2) ?
C21 S2 Mo2 117.4(2) ?
Mo1 S2 Mo2 71.14(4) yes
O1 C1 Mo1 178.5(5) ?
O2 C2 Mo1 175.1(6) ?
O3 C3 Mo1 176.9(5) ?
O4 C4 Mo2 177.5(6) ?
O5 C5 Mo2 177.4(6) ?
O6 C6 Mo2 175.9(6) ?
C16 C11 C12 118.8(6) ?
C16 C11 S1 116.2(5) ?
C12 C11 S1 125.1(4) ?
C13 C12 C11 120.7(6) ?
C14 C13 C12 119.6(7) ?
C15 C14 C13 120.1(7) ?
C14 C15 C16 120.8(6) ?
C11 C16 C15 120.0(6) ?
C26 C21 C22 119.4(6) ?
C26 C21 S2 125.1(4) ?
C22 C21 S2 115.6(5) ?
C21 C22 C23 119.3(6) ?
C24 C23 C22 120.9(6) ?
C25 C24 C23 119.7(6) ?
C24 C25 C26 119.5(7) ?
C25 C26 C21 121.1(6) ?
C31 N C61 108.0(4) ?
C31 N C41 110.7(4) ?
C61 N C41 110.7(5) ?
C31 N C51 110.3(5) ?
C61 N C51 109.9(4) ?
C41 N C51 107.2(4) ?
C32 C31 N 115.9(5) ?
C31 C32 C33 111.6(6) ?
C34 C33 C32 114.0(7) ?
N C41 C42 115.0(5) ?
C43 C42 C41 111.9(6) ?
C42 C43 C44 113.8(7) ?
C52 C51 N 115.3(5) ?
C51 C52 C53 110.9(5) ?
C52 C53 C54 112.1(6) ?
N C61 C62 115.2(5) ?
C63 C62 C61 110.7(5) ?
C62 C63 C64 111.3(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I Mo1 . 2.9460(6) yes
I Mo2 . 2.9599(6) yes
Mo1 C3 . 1.919(7) yes
Mo1 C1 . 2.004(7) yes
Mo1 C2 . 2.017(7) yes
Mo1 S1 . 2.4675(15) yes
Mo1 S2 . 2.4714(15) yes
Mo1 Mo2 . 2.8824(7) yes
Mo2 C6 . 1.947(7) yes
Mo2 C5 . 1.992(6) yes
Mo2 C4 . 2.000(7) yes
Mo2 S1 . 2.4783(15) yes
Mo2 S2 . 2.4836(15) yes
S1 C11 . 1.783(6) ?
S2 C21 . 1.788(6) ?
C1 O1 . 1.136(6) ?
C2 O2 . 1.127(7) ?
C3 O3 . 1.161(7) ?
C4 O4 . 1.144(7) ?
C5 O5 . 1.136(6) ?
C6 O6 . 1.153(6) ?
C11 C16 . 1.372(7) ?
C11 C12 . 1.380(8) ?
C12 C13 . 1.383(8) ?
C13 C14 . 1.366(9) ?
C14 C15 . 1.354(9) ?
C15 C16 . 1.384(8) ?
C21 C26 . 1.376(7) ?
C21 C22 . 1.382(7) ?
C22 C23 . 1.385(8) ?
C23 C24 . 1.373(9) ?
C24 C25 . 1.375(8) ?
C25 C26 . 1.378(8) ?
N C31 . 1.519(7) ?
N C61 . 1.521(7) ?
N C41 . 1.520(7) ?
N C51 . 1.536(7) ?
C31 C32 . 1.495(8) ?
C32 C33 . 1.521(9) ?
C33 C34 . 1.472(10) ?
C41 C42 . 1.528(8) ?
C42 C43 . 1.476(9) ?
C43 C44 . 1.498(10) ?
C51 C52 . 1.503(8) ?
C52 C53 . 1.499(8) ?
C53 C54 . 1.518(9) ?
C61 C62 . 1.527(8) ?
C62 C63 . 1.510(8) ?
C63 C64 . 1.530(9) ?
