#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009974.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_2009974
loop_
_publ_author_name
'Yu, P.'
'Huang, L.'
'Zhuang, B.'
_publ_section_title
;
 A pyridine-2-thiolato molybdenum complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1107/S0108270193013678
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H20 N1, C14 H4 Mo2 N1 O9 S1'
_chemical_formula_sum            'C22 H24 Mo2 N2 O9 S'
_chemical_formula_weight         684.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.571(5)
_cell_length_b                   7.8680(10)
_cell_length_c                   30.518(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     5614(2)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5488
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.99
_exptl_absorpt_correction_T_max  1.19
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'empirical (DIFABS)'
_exptl_crystal_colour            reddish-orange
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.14
_refine_ls_goodness_of_fit_obs   2.73
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F₀²)+(0.01F₀)²+1.0]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3715
_reflns_number_total             5343
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            li1070.cif
_cod_data_source_block           li1070_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~0~^2^)+(0.01F~0~)^2^+1.0]' 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~^2^)+(0.01F~0~)^2^+1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5613.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 Mo2 N2 O9 S1'
_cod_database_code               2009974
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo(1) .63359(3) -.09923(9) .56231(2)
Mo(2) .61653(3) .13521(9) .69668(2)
S .60637(8) -.1188(3) .64266(5)
O(11) .7219(3) .2050(9) .5768(2)
O(12) .5469(3) -.3941(9) .5275(2)
O(13) .5420(3) .1679(9) .5246(2)
O(14) .6779(3) -.1240(10) .4708(2)
O(21) .7512(2) .1250(10) .6952(2)
O(22) .4814(3) .1480(10) .6942(2)
O(23) .6239(3) -.0990(10) .7808(2)
O(24) .6016(3) .3951(9) .6152(2)
O(25) .6256(3) .4440(9) .7613(2)
N .6879(3) -.2770(8) .6097(2)
C(11) .6905(3) .0970(10) .5747(3)
C(12) .5772(3) -.3000(10) .5415(2)
C(13) .5760(4) .0690(10) .5378(2)
C(14) .6619(4) -.1210(10) .5058(3)
C(15) .6677(3) -.2500(10) .6490(2)
C(16) .6934(3) -.3210(10) .6873(2)
C(17) .7379(4) -.4310(10) .6849(3)
C(18) .7568(4) -.4660(10) .6447(3)
C(19) .7316(3) -.3830(10) .6084(3)
C(21) .7031(3) .1270(10) .6960(2)
C(22) .5304(3) .1390(10) .6953(2)
C(23) .6212(4) -.0260(10) .7495(2)
C(24) .6083(3) .3040(10) .6433(3)
C(25) .6218(4) .3320(10) .7381(3)
N(3) .4101(3) .3603(9) .1050(2)
C(31) .3606(3) .4260(10) .1280(3)
C(32) .3580(5) .6200(10) .1301(3)
C(33) .4058(4) .1660(10) .1067(3)
C(34) .4515(4) .0660(10) .0870(3)
C(35) .4680(4) .4190(10) .1274(3)
C(36) .4825(4) .3780(10) .1756(3)
C(37) .4050(4) .4200(10) .0575(3)
C(38) .3483(4) .380(2) .0290(3)
H(1) .6818 -.2866 .7151
H(2) .7548 -.4873 .7111
H(3) .7865 -.5440 .6424
H(4) .7467 -.3961 .5814
H(5) .3658 .3849 .1576
H(6) .3262 .3856 .1130
H(7) .3269 .6532 .1446
H(8) .3927 .6631 .1453
H(9) .3531 .6638 .1006
H(10) .3695 .1338 .0909
H(11) .4070 .1320 .1365
H(12) .4432 -.0568 .0897
H(13) .4499 .0885 .0564
H(14) .4875 .0867 .1020
H(15) .4692 .5420 .1239
H(16) .4968 .3713 .1125
H(17) .5198 .4286 .1862
H(18) .4554 .4354 .1921
H(19) .4830 .2647 .1806
H(20) .4347 .3616 .0445
H(21) .4101 .5351 .0572
H(22) .3501 .4151 .0000
H(23) .3428 .2555 .0285
H(24) .3182 .4290 .0412
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
S Mo(1) N 63.60(10) yes
S Mo(1) C(11) 96.10(10) yes
S Mo(1) C(12) 91.00(10) yes
S Mo(1) C(13) 99.00(10) yes
S Mo(1) C(14) 169.6(2) yes
N Mo(1) C(11) 92.5(2) yes
N Mo(1) C(12) 90.8(2) yes
N Mo(1) C(13) 162.5(2) yes
N Mo(1) C(14) 106.3(3) yes
C(11) Mo(1) C(12) 173.0(2) yes
C(11) Mo(1) C(13) 88.1(2) yes
C(11) Mo(1) C(14) 86.6(2) yes
C(12) Mo(1) C(13) 90.7(2) yes
C(12) Mo(1) C(14) 86.6(2) yes
C(13) Mo(1) C(14) 91.2(2) yes
S Mo(2) C(21) 89.00(10) yes
S Mo(2) C(22) 89.2(2) yes
S Mo(2) C(23) 90.9(2) yes
S Mo(2) C(24) 90.20(10) yes
S Mo(2) C(25) 178.4(2) yes
C(21) Mo(2) C(22) 178.0(2) yes
C(21) Mo(2) C(23) 92.1(3) yes
C(21) Mo(2) C(24) 90.2(2) yes
C(21) Mo(2) C(25) 92.7(2) yes
C(22) Mo(2) C(23) 88.8(2) yes
C(22) Mo(2) C(24) 89.0(3) yes
C(22) Mo(2) C(25) 89.1(2) yes
C(23) Mo(2) C(24) 177.5(2) yes
C(23) Mo(2) C(25) 89.3(3) yes
C(24) Mo(2) C(25) 89.6(2) yes
Mo(1) S Mo(2) 122.59(6) yes
Mo(1) S C(15) 80.90(10) yes
Mo(2) S C(15) 112.0(2) yes
Mo(1) N C(15) 103.3(4) yes
Mo(1) N C(19) 137.7(3) yes
C(15) N C(19) 119.0(5) yes
Mo(1) C(11) O(11) 172.7(5) yes
Mo(1) C(12) O(12) 173.4(6) yes
Mo(1) C(13) O(13) 178.2(5) yes
Mo(1) C(14) O(14) 175.5(7) yes
S C(15) N 111.8(3) yes
S C(15) C(16) 126.9(4) yes
N C(15) C(16) 121.4(5) yes
C(15) C(16) C(17) 118.2(5) yes
C(16) C(17) C(18) 120.4(5) yes
C(17) C(18) C(19) 118.3(5) yes
N C(19) C(18) 122.5(5) yes
Mo(2) C(21) O(21) 179.1(4) yes
Mo(2) C(22) O(22) 177.1(6) yes
Mo(2) C(23) O(23) 173.1(6) yes
Mo(2) C(24) O(24) 176.9(6) yes
Mo(2) C(25) O(25) 178.9(5) yes
C(15) C(16) H(1) 119.6(5) no
C(17) C(16) H(1) 122.1(6) no
C(16) C(17) H(2) 119.3(6) no
C(18) C(17) H(2) 120.2(6) no
C(17) C(18) H(3) 121.3(6) no
C(19) C(18) H(3) 120.5(6) no
N C(19) H(4) 118.3(5) no
C(18) C(19) H(4) 119.1(6) no
N(3) C(31) H(5) 108.0(5) no
N(3) C(31) H(6) 109.1(6) no
C(32) C(31) H(5) 107.4(6) no
C(32) C(31) H(6) 108.7(6) no
C(31) C(32) H(7) 109.7(7) no
C(31) C(32) H(8) 110.0(7) no
C(31) C(32) H(9) 108.8(7) no
N(3) C(33) H(10) 107.6(6) no
N(3) C(33) H(11) 108.5(6) no
C(34) C(33) H(10) 107.4(6) no
C(34) C(33) H(11) 107.4(6) no
C(33) C(34) H(12) 108.3(6) no
C(33) C(34) H(13) 110.5(6) no
C(31) N(3) C(33) 105.3(4) no
C(31) N(3) C(37) 111.4(4) no
C(33) N(3) C(37) 109.9(4) no
N(3) C(31) C(32) 113.1(5) no
N(3) C(35) C(36) 117.2(6) no
C(33) C(34) H(14) 111.4(7) no
N(3) C(35) H(15) 106.8(5) no
N(3) C(35) H(16) 108.9(5) no
C(36) C(35) H(15) 108.3(6) no
C(36) C(35) H(16) 107.6(6) no
C(35) C(36) H(17) 108.6(5) no
C(35) C(36) H(18) 108.9(6) no
C(35) C(36) H(19) 111.8(6) no
N(3) C(37) H(20) 106.1(5) no
N(3) C(37) H(21) 108.8(5) no
C(38) C(37) H(20) 107.4(6) no
C(38) C(37) H(21) 107.5(6) no
C(37) C(38) H(22) 109.7(7) no
C(37) C(38) H(23) 108.3(7) no
C(37) C(38) H(24) 110.4(6) no
C(31) N(3) C(35) 112.8(4) no
C(33) N(3) C(35) 110.3(5) no
C(35) N(3) C(37) 107.2(4) no
N(3) C(33) C(34) 116.7(5) no
N(3) C(37) C(38) 116.0(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) 4.5609(7) yes
Mo(1) S 2.6170(10) yes
Mo(1) N 2.284(4) yes
Mo(1) C(11) 2.052(6) yes
Mo(1) C(12) 2.109(6) yes
Mo(1) C(13) 1.974(7) yes
Mo(1) C(14) 1.934(5) yes
Mo(2) S 2.5820(10) yes
Mo(2) C(21) 2.046(6) yes
Mo(2) C(22) 2.025(6) yes
Mo(2) C(23) 2.043(6) yes
Mo(2) C(24) 2.094(7) yes
Mo(2) C(25) 1.991(6) yes
S C(15) 1.765(5) yes
O(11) C(11) 1.121(6) yes
O(21) C(21) 1.136(6) yes
O(14) C(14) 1.180(6) yes
O(13) C(13) 1.153(8) yes
O(12) C(12) 1.079(6) yes
O(22) C(22) 1.153(6) yes
O(23) C(23) 1.111(6) yes
O(24) C(24) 1.110(7) yes
O(25) C(25) 1.128(7) yes
N C(15) 1.361(6) yes
N C(19) 1.330(6) yes
C(15) C(16) 1.367(7) yes
C(16) C(17) 1.370(7) yes
C(17) C(18) 1.387(8) yes
C(18) C(19) 1.353(7) yes
C(16) H(1) 0.961(5) no
C(17) H(2) 0.954(5) no
C(18) H(3) 0.941(5) no
C(19) H(4) 0.946(5) no
C(31) H(5) 0.952(6) no
C(31) H(6) 0.935(6) no
C(32) H(7) 0.943(8) no
C(32) H(8) 0.950(8) no
C(32) H(9) 0.959(7) no
C(33) H(10) 0.960(6) no
C(33) H(11) 0.945(6) no
C(34) H(12) 0.990(7) no
N(3) C(31) 1.526(6) no
N(3) C(33) 1.536(8) no
N(3) C(35) 1.516(7) no
N(3) C(37) 1.514(6) no
C(34) H(13) 0.949(6) no
C(34) H(14) 0.925(6) no
C(35) H(15) 0.978(7) no
C(35) H(16) 0.942(6) no
C(36) H(17) 0.982(6) no
C(36) H(18) 0.972(7) no
C(36) H(19) 0.904(7) no
C(37) H(20) 0.963(7) no
C(37) H(21) 0.917(7) no
C(38) H(22) 0.935(6) no
C(38) H(23) 0.990(9) no
C(38) H(24) 0.926(7) no
C(31) C(32) 1.528(9) no
C(33) C(34) 1.519(8) no
C(35) C(36) 1.501(8) no
C(37) C(38) 1.531(8) no
