#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:49:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179025 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122341.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_4122341
loop_
_publ_author_name
'Brown-Xu, Samantha E'
'Chisholm, Malcolm H.'
'Durr, Christopher B.'
'Gustafson, Terry L.'
'Spilker, Thomas F.'
_publ_section_title
;
 Photophysical Properties of cis-Mo2 Quadruply Bonded Complexes and
 Observation of Photoinduced Electron Transfer to Titanium Dioxide.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11428
_journal_page_last               11435
_journal_paper_doi               10.1021/ja504944d
_journal_volume                  136
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H36 Mo2 N4 O8 S2'
_chemical_formula_sum            'C40 H36 Mo2 N4 O8 S2'
_chemical_formula_weight         956.73
_chemical_name_common            '[Mo2(MeOPhNCHNPhOMe)2(ThCO2)2]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-03-03T15:14:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9078(2)
_cell_length_b                   9.93780(10)
_cell_length_c                   21.7123(2)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     4079.78(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.086632
_diffrn_orient_matrix_UB_12      -0.015572
_diffrn_orient_matrix_UB_13      -0.019106
_diffrn_orient_matrix_UB_21      0.035803
_diffrn_orient_matrix_UB_22      0.049258
_diffrn_orient_matrix_UB_23      0.003564
_diffrn_orient_matrix_UB_31      0.036586
_diffrn_orient_matrix_UB_32      -0.01133
_diffrn_orient_matrix_UB_33      0.041755
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8814
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3488
_reflns_number_total             4672
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja504944d_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 4122341.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4122341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.90253(12) 0.2651(2) 0.22275(10) 0.0284(5) Uani 1 1 d .
C2 C 0.84960(12) 0.3686(2) 0.20959(10) 0.0291(5) Uani 1 1 d .
C3 C 0.79404(8) 0.41026(17) 0.25457(8) 0.0452(6) Uani 0.781(3) 1 d P
H3A H 0.7853 0.376 0.2947 0.063(12) Uiso 0.781(3) 1 calc PR
C22 C 0.84644(5) 0.45128(10) 0.14187(4) 0.0525(3) Uani 0.219(3) 1 d P
H22A H 0.8733 0.4458 0.105 0.06(4) Uiso 0.219(3) 1 calc PR
C4 C 0.75546(15) 0.5190(3) 0.22094(14) 0.0450(7) Uani 1 1 d .
C5 C 0.77879(17) 0.5457(3) 0.16407(15) 0.0588(9) Uani 1 1 d .
C6 C 0.86792(11) -0.1483(2) 0.32506(9) 0.0268(5) Uani 1 1 d .
C7 C 1.09619(12) -0.1326(2) 0.27975(10) 0.0284(5) Uani 1 1 d .
H7A H 1.1275 -0.2043 0.2895 0.021(6) Uiso 1 1 calc R
C8 C 1.06054(11) -0.1243(2) 0.38500(9) 0.0276(5) Uani 1 1 d .
C9 C 1.04584(14) -0.2549(2) 0.40143(10) 0.0377(6) Uani 1 1 d .
H9 H 1.0348 -0.3187 0.3703 0.045 Uiso 1 1 calc R
C10 C 1.04680(14) -0.2953(3) 0.46285(10) 0.0400(6) Uani 1 1 d .
H10 H 1.0371 -0.3861 0.4735 0.048 Uiso 1 1 calc R
C11 C 1.06202(12) -0.2020(3) 0.50829(10) 0.0326(5) Uani 1 1 d .
C12 C 1.07563(12) -0.0704(2) 0.49244(10) 0.0330(5) Uani 1 1 d .
H12 H 1.0855 -0.0062 0.5237 0.04 Uiso 1 1 calc R
C13 C 1.07508(12) -0.0311(2) 0.43146(10) 0.0316(5) Uani 1 1 d .
H13 H 1.0847 0.0599 0.421 0.038 Uiso 1 1 calc R
C14 C 1.05509(18) -0.3675(3) 0.58785(12) 0.0548(8) Uani 1 1 d .
H14A H 1.0066 -0.3954 0.5783 0.082 Uiso 1 1 calc R
H14B H 1.0635 -0.3773 0.6322 0.082 Uiso 1 1 calc R
H14C H 1.0885 -0.4241 0.5651 0.082 Uiso 1 1 calc R
C15 C 0.83911(12) -0.0690(2) 0.37102(10) 0.0296(5) Uani 1 1 d .
H15 H 0.8445 0.0259 0.369 0.036 Uiso 1 1 calc R
C16 C 0.80246(12) -0.1253(2) 0.42006(10) 0.0319(5) Uani 1 1 d .
H16 H 0.7831 -0.0693 0.4513 0.038 Uiso 1 1 calc R
C17 C 0.79423(12) -0.2635(3) 0.42318(10) 0.0336(6) Uani 1 1 d .
C18 C 0.82163(13) -0.3442(3) 0.37666(11) 0.0376(6) Uani 1 1 d .
H18 H 0.8148 -0.4389 0.378 0.045 Uiso 1 1 calc R
C19 C 0.85871(12) -0.2872(2) 0.32839(10) 0.0325(5) Uani 1 1 d .
H19 H 0.8781 -0.3432 0.2972 0.039 Uiso 1 1 calc R
C20 C 0.74133(16) -0.2520(3) 0.52248(12) 0.0522(7) Uani 1 1 d .
H20A H 0.7838 -0.21 0.5397 0.078 Uiso 1 1 calc R
H20B H 0.7194 -0.31 0.5536 0.078 Uiso 1 1 calc R
H20C H 0.7077 -0.1819 0.5101 0.078 Uiso 1 1 calc R
Mo1 Mo 0.982528(10) 0.069210(19) 0.295780(8) 0.02401(7) Uani 1 1 d .
N1 N 0.90823(10) -0.08562(18) 0.27751(8) 0.0269(4) Uani 1 1 d .
N2 N 1.05620(10) -0.07762(18) 0.32278(8) 0.0268(4) Uani 1 1 d .
O1 O 0.90499(8) 0.21864(15) 0.27751(6) 0.0280(3) Uani 1 1 d .
O2 O 0.94391(8) 0.22547(15) 0.18008(6) 0.0285(3) Uani 1 1 d .
O3 O 1.06461(9) -0.23090(18) 0.57059(7) 0.0409(4) Uani 1 1 d .
O4 O 0.76012(10) -0.33020(18) 0.47036(8) 0.0487(5) Uani 1 1 d .
S1 S 0.79404(8) 0.41026(17) 0.25457(8) 0.0452(6) Uani 0.219(3) 1 d P
S2 S 0.84644(5) 0.45128(10) 0.14187(4) 0.0525(3) Uani 0.781(3) 1 d P
H4A H 0.7189(15) 0.562(3) 0.2384(12) 0.050(8) Uiso 1 1 d .
H5A H 0.7626(17) 0.615(3) 0.1363(14) 0.079(11) Uiso 1 1 d .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 122.9(2) . .
O2 C1 C2 119.68(19) . .
O1 C1 C2 117.47(19) . .
C1 C2 C3 123.25(18) . .
C1 C2 C22 122.49(17) . .
C3 C2 C22 114.25(16) . .
C2 C3 C4 102.96(18) . .
C2 C3 H3A 128.5 . .
C4 C3 H3A 128.5 . .
C5 C22 C2 92.84(14) . .
C5 C22 H22A 133.6 . .
C2 C22 H22A 133.6 . .
C5 C4 C3 115.7(2) . .
C5 C4 H4A 123.5(18) . .
C3 C4 H4A 120.8(18) . .
C4 C5 C22 114.3(2) . .
C4 C5 H5A 127.9(19) . .
C22 C5 H5A 117.8(19) . .
C15 C6 C19 118.5(2) . .
C15 C6 N1 118.9(2) . .
C19 C6 N1 122.5(2) . .
N2 C7 N1 118.7(2) . 4_755
N2 C7 H7A 120.7 . .
N1 C7 H7A 120.7 4_755 .
C9 C8 C13 118.6(2) . .
C9 C8 N2 122.7(2) . .
C13 C8 N2 118.6(2) . .
C8 C9 C10 121.2(2) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 119.5(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C12 C11 O3 115.8(2) . .
C12 C11 C10 119.8(2) . .
O3 C11 C10 124.4(2) . .
C11 C12 C13 120.5(2) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C8 120.4(2) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C15 C16 121.4(2) . .
C6 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 119.6(2) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
O4 C17 C16 124.5(2) . .
O4 C17 C18 115.9(2) . .
C16 C17 C18 119.7(2) . .
C19 C18 C17 120.2(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C6 120.6(2) . .
C18 C19 H19 119.7 . .
C6 C19 H19 119.7 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Mo1 Mo1 N2 93.19(5) 4_755 .
Mo1 Mo1 N1 91.80(5) 4_755 .
N2 Mo1 N1 89.28(7) . .
Mo1 Mo1 O1 92.32(4) 4_755 .
N2 Mo1 O1 174.48(6) . .
N1 Mo1 O1 90.87(7) . .
Mo1 Mo1 O2 91.56(4) 4_755 4_755
N2 Mo1 O2 90.26(6) . 4_755
N1 Mo1 O2 176.63(6) . 4_755
O1 Mo1 O2 89.26(6) . 4_755
C7 N1 C6 119.27(19) 4_755 .
C7 N1 Mo1 118.11(15) 4_755 .
C6 N1 Mo1 122.38(14) . .
C7 N2 C8 120.07(19) . .
C7 N2 Mo1 118.02(14) . .
C8 N2 Mo1 121.79(14) . .
C1 O1 Mo1 116.89(14) . .
C1 O2 Mo1 116.31(13) . 4_755
C11 O3 C14 116.90(19) . .
C17 O4 C20 116.49(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.275(3) .
C1 O1 1.276(3) .
C1 C2 1.463(3) .
C2 C3 1.493(3) .
C2 C22 1.685(2) .
C3 C4 1.495(3) .
C3 H3A 0.95 .
C22 C5 1.658(3) .
C22 H22A 0.95 .
C4 C5 1.338(4) .
C4 H4A 0.89(3) .
C5 H5A 0.96(3) .
C6 C15 1.383(3) .
C6 C19 1.393(3) .
C6 N1 1.427(3) .
C7 N2 1.321(3) .
C7 N1 1.331(3) 4_755
C7 H7A 0.95 .
C8 C9 1.374(3) .
C8 C13 1.397(3) .
C8 N2 1.431(3) .
C9 C10 1.393(3) .
C9 H9 0.95 .
C10 C11 1.384(3) .
C10 H10 0.95 .
C11 C12 1.376(3) .
C11 O3 1.384(3) .
C12 C13 1.381(3) .
C12 H12 0.95 .
C13 H13 0.95 .
C14 O3 1.420(3) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.388(3) .
C15 H15 0.95 .
C16 C17 1.383(3) .
C16 H16 0.95 .
C17 O4 1.380(3) .
C17 C18 1.390(3) .
C18 C19 1.382(3) .
C18 H18 0.95 .
C19 H19 0.95 .
C20 O4 1.418(3) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
Mo1 Mo1 2.0949(3) 4_755
Mo1 N2 2.1008(18) .
Mo1 N1 2.1209(18) .
Mo1 O1 2.1242(15) .
Mo1 O2 2.1496(15) 4_755
N1 C7 1.331(3) 4_755
O2 Mo1 2.1496(15) 4_755
