#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010256.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_2010256
loop_
_publ_author_name
'Wang, X.'
'Zhang, X.-M.'
'Liu, H.-X.'
_publ_section_title
;
 Allomorphs of a complex of [Mo(O)₂(dmso)] with a derivative of SADH
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1878
_journal_page_last               1880
_journal_paper_doi               10.1107/S0108270194003987
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H24 Mo2 N4 O10 S2'
_chemical_formula_weight         748.45
_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           'IntTabIV Table 2.2B'
_cell_angle_alpha                114.45(2)
_cell_angle_beta                 90.53(2)
_cell_angle_gamma                83.14(3)
_cell_formula_units_Z            2
_cell_length_a                   8.405(2)
_cell_length_b                   12.846(3)
_cell_length_c                   13.739(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     1339.4(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4171
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0.041
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.80
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      1.853
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.16
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3337
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3337
_reflns_number_total             3783
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            br1062.cif
_cod_data_source_block           br1062a
_cod_original_cell_volume        1339.4
_cod_database_code               2010256
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
Mo(1) .70762(8) .05534(5) .77997(5)
Mo(2) .70210(8) -.55503(5) .67574(5)
S(1) .7246(3) -.0691(2) .9542(2)
S(2) .9986(2) -.4232(2) .6412(2)
O(1a) .6397(7) .1160(5) .6970(4)
O(1b) .8294(7) -.6392(5) .5676(4)
O(2a) .6077(8) .1389(5) .9003(5)
O(2b) .5352(7) -.6201(5) .6518(5)
O(3a) .5626(6) -.0701(4) .7368(4)
O(3b) .6244(6) -.4406(4) .6135(4)
O(4a) .9227(7) .0989(4) .7939(4)
O(4b) .7818(7) -.5870(4) .7941(4)
O(5a) .8246(6) -.0497(4) .8724(4)
O(5b) .9029(6) -.4353(4) .7283(4)
N(1a) .7434(8) -.1958(5) .6052(5)
N(1b) .5099(8) -.3089(5) .7761(5)
N(2a) .8316(7) -.1018(5) .6459(5)
N(2b) .5850(7) -.3941(5) .8073(4)
C(1) .4930(10) -.2587(6) .6258(6)
C(2a) .6093(9) -.1704(6) .6562(6)
C(2b) .5437(9) -.3404(6) .6769(6)
C(3a) .9634(9) -.1119(6) .5958(6)
C(3b) .5740(9) -.3674(6) .9079(6)
C(4a) 1.0658(9) -.0218(7) .6253(6)
C(4b) .6570(9) -.4369(6) .9580(6)
C(5a) 1.0374(9) .0815(6) .7189(6)
C(5b) .7540(10) -.5423(6) .8998(6)
C(6a) 1.1390(10) .1666(7) .7375(7)
C(6b) .8320(10) -.6030(7) .9555(7)
C(7a) 1.2600(10) .1518(8) .6659(8)
C(7b) .8140(10) -.5578(8) 1.0646(7)
C(8a) 1.2900(10) .0502(8) .5746(7)
C(8b) .7180(10) -.4531(8) 1.1234(6)
C(9a) 1.1950(10) -.0362(7) .5552(6)
C(9b) .6380(10) -.3951(7) 1.0692(6)
C(10a) .7500(10) .0448(8) 1.0819(7)
C(10b) 1.0860(10) -.2948(7) .7099(7)
C(11a) .8440(10) -.1810(7) .9750(7)
C(11b) 1.1770(10) -.5235(8) .6158(7)
H3a .9962 -.1845 .5342
H3b .5068 -.2973 .9519
H6a 1.1207 .2382 .8031
H6b .8959 -.6740 .9168
H7a 1.3244 .2119 .6783
H7b .8694 -.5987 1.1021
H8a 1.3780 .0376 .5239
H8b .7126 -.4233 1.2005
H9a 1.2146 -.1073 .4932
H9b .5660 -.3248 1.1093
H11 .4961 -.3009 .5479
H12 .3860 -.2224 .6477
H101a .6911 .1168 1.0874
H101b 1.0044 -.2284 .7320
H102a .7118 .0291 1.1388
H102b 1.1339 -.2944 .7739
H103a .8605 .0564 1.0919
H103b 1.1649 -.2855 .6666
H111a .8492 -.2535 .9127
H111b 1.1547 -.5989 .5775
H112a .9546 -.1643 .9876
H112b 1.2542 -.5059 .5747
H113a .8059 -.1916 1.0345
H113b 1.2232 -.5148 .6820
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(5a) S(1) C(10a) 106.8(3) no
O(5a) S(1) C(11a) 103.6(3) no
C(10a) S(1) C(11a) 97.2(3) no
N(2a) C(3a) C(4a) 123.6(7) no
N(2b) C(3b) C(4b) 123.4(5) no
C(3a) C(4a) C(5a) 123.0(6) no
C(3a) C(4a) C(9a) 118.1(5) no
C(5a) C(4a) C(9a) 118.9(5) no
C(3b) C(4b) C(5b) 123.1(5) no
C(3b) C(4b) C(9b) 117.2(5) no
C(5b) C(4b) C(9b) 119.7(6) no
O(4a) C(5a) C(4a) 122.5(5) no
O(4a) C(5a) C(6a) 118.8(5) no
C(4a) C(5a) C(6a) 118.5(5) no
O(5b) S(2) C(10b) 103.9(3) no
O(5b) S(2) C(11b) 105.5(3) no
C(10b) S(2) C(11b) 98.0(3) no
O(4b) C(5b) C(4b) 123.8(5) no
O(4b) C(5b) C(6b) 117.0(5) no
C(4b) C(5b) C(6b) 119.1(5) no
C(5a) C(6a) C(7a) 121.2(5) no
C(5b) C(6b) C(7b) 119.5(5) no
C(6a) C(7a) C(8a) 120.8(5) no
C(6b) C(7b) C(8b) 121.9(5) no
C(7a) C(8a) C(9a) 119.4(6) no
C(7b) C(8b) C(9b) 118.8(6) no
C(4a) C(9a) C(8a) 121.1(6) no
C(4b) C(9b) C(8b) 120.9(6) no
O(1a) Mo(1) O(2a) 105.0(3) yes
O(1a) Mo(1) O(3a) 97.9(2) yes
O(1a) Mo(1) O(4a) 98.1(2) yes
O(1a) Mo(1) O(5a) 171.3(2) yes
O(1a) Mo(1) N(2a) 93.0(2) yes
O(2a) Mo(1) O(3a) 95.0(2) yes
O(2a) Mo(1) O(4a) 106.1(2) yes
O(2a) Mo(1) O(5a) 83.7(2) yes
O(2a) Mo(1) N(2a) 159.2(2) yes
O(3a) Mo(1) O(4a) 149.1(2) yes
O(3a) Mo(1) O(5a) 80.8(2) yes
O(3a) Mo(1) N(2a) 71.7(2) yes
O(4a) Mo(1) O(5a) 79.5(2) yes
O(4a) Mo(1) N(2a) 81.4(2) yes
O(5a) Mo(1) N(2a) 78.5(2) yes
O(1b) Mo(2) O(2b) 104.3(2) yes
O(1b) Mo(2) O(3b) 93.7(2) yes
O(1b) Mo(2) O(4b) 106.2(2) yes
O(1b) Mo(2) O(5b) 85.2(2) yes
O(1b) Mo(2) N(2b) 157.6(2) yes
O(2b) Mo(2) O(3b) 95.4(2) yes
O(2b) Mo(2) O(4b) 100.7(2) yes
O(2b) Mo(2) O(5b) 169.7(2) yes
O(2b) Mo(2) N(2b) 94.0(2) yes
O(3b) Mo(2) O(4b) 150.2(2) yes
O(3b) Mo(2) O(5b) 79.80(10) yes
O(3b) Mo(2) N(2b) 71.40(10) yes
O(4b) Mo(2) O(5b) 80.1(2) yes
O(4b) Mo(2) N(2b) 82.5(2) yes
O(5b) Mo(2) N(2b) 75.80(10) yes
N(2a) N(1a) C(2a) 110.0(4) yes
N(2b) N(1b) C(2b) 108.4(5) yes
N(1a) N(2a) C(3a) 116.6(5) yes
N(1b) N(2b) C(3b) 114.7(4) yes
C(2a) C(1) C(2b) 108.0(6) yes
O(3a) C(2a) N(1a) 124.3(5) yes
O(3a) C(2a) C(1) 116.4(5) yes
N(1a) C(2a) C(1) 119.4(5) yes
O(3b) C(2b) N(1b) 124.7(6) yes
O(3b) C(2b) C(1) 116.0(6) yes
N(1b) C(2b) C(1) 119.3(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) O(1a) . . 1.688(5) yes
Mo(1) O(2a) . . 1.712(4) yes
Mo(1) O(3a) . . 2.024(4) yes
Mo(1) O(4a) . . 1.941(4) yes
Mo(1) O(5a) . . 2.341(4) yes
Mo(1) N(2a) . . 2.239(4) yes
Mo(2) O(1b) . . 1.716(4) yes
Mo(2) O(2b) . . 1.680(4) yes
Mo(2) O(3b) . . 2.030(4) yes
Mo(2) O(4b) . . 1.932(4) yes
Mo(2) O(5b) . . 2.327(4) yes
Mo(2) N(2b) . . 2.228(5) yes
O(3a) C(2a) . . 1.321(7) yes
O(3b) C(2b) . . 1.323(8) yes
O(4a) C(5a) . . 1.347(7) yes
O(4b) C(5b) . . 1.333(7) yes
N(1a) N(2a) . . 1.403(6) yes
N(1a) C(2a) . . 1.267(8) yes
N(1b) N(2b) . . 1.413(6) yes
N(1b) C(2b) . . 1.275(8) yes
N(2a) C(3a) . . 1.275(7) yes
N(2b) C(3b) . . 1.281(7) yes
C(1) C(2a) . . 1.510(9) yes
C(1) C(2b) . . 1.507(9) yes
S(1) O(5a) . . 1.526(4) no
S(1) C(10a) . . 1.790(6) no
S(1) C(11a) . . 1.775(7) no
C(3a) C(4a) . . 1.440(10) no
C(3b) C(4b) . . 1.451(8) no
C(4a) C(5a) . . 1.410(8) no
C(4a) C(9a) . . 1.402(9) no
C(4b) C(5b) . . 1.409(8) no
C(4b) C(9b) . . 1.398(8) no
C(5a) C(6a) . . 1.406(8) no
S(2) O(5b) . . 1.519(4) no
S(2) C(10b) . . 1.770(7) no
S(2) C(11b) . . 1.791(6) no
C(5b) C(6b) . . 1.412(8) no
C(6a) C(7a) . . 1.360(7) no
C(6b) C(7b) . . 1.367(8) no
C(7a) C(8a) . . 1.383(8) no
C(7b) C(8b) . . 1.405(9) no
C(8a) C(9a) . . 1.380(10) no
C(8b) C(9b) . . 1.372(9) no
