#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002434.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_7002434
loop_
_publ_author_name
'Günyar, Alev'
'Zhou, Ming-Dong'
'Drees, Markus'
'Baxter, Paul N. W.'
'Bassioni, Ghada'
'Herdtweck, Eberhardt'
'Kühn, Fritz E.'
_publ_section_title
;
 Studies on bis(halogeno) dioxomolybdenum(VI)-bipyridine complexes:
 Synthesis and catalytic activity
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8746
_journal_page_last               8754
_journal_paper_doi               10.1039/b909075d
_journal_year                    2009
_chemical_formula_moiety         'C16 H16 Cl2 Mo N2 O6'
_chemical_formula_sum            'C16 H16 Cl2 Mo N2 O6'
_chemical_formula_weight         499.15
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             25-Sep-08
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
25-Sep-08 Updated by the Author E.H.
Text writing by E.H.
Checkcif OK
25-Sep-08 Updated by the Author E.H.
21-Apr-09 Updated by the Author E.H.
;
_cell_angle_alpha                100.241(2)
_cell_angle_beta                 95.708(2)
_cell_angle_gamma                101.873(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4974(3)
_cell_length_b                   10.5235(4)
_cell_length_c                   11.0314(4)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.04
_cell_volume                     940.44(6)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker κ-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28892
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT (Bruker, 2008b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+0.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3207
_reflns_number_total             3340
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b909075d.txt
_cod_data_source_block           GUNC-6011-173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        940.45(6)
_cod_database_code               7002434
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo Uani 0.39987(2) 0.75487(2) 0.09407(1) 1.000 0.0159(1) . .
Cl1 Cl Uani 0.43952(6) 0.97604(5) 0.20111(5) 1.000 0.0270(2) . .
Cl2 Cl Uani 0.25508(7) 0.53821(6) -0.00036(5) 1.000 0.0296(2) . .
O1 O Uani 0.53866(18) 0.71250(16) 0.19133(14) 1.000 0.0234(4) . .
O2 O Uani 0.49268(18) 0.78812(17) -0.02917(14) 1.000 0.0270(5) . .
O3 O Uani 0.0726(2) 0.64038(19) 0.61894(15) 1.000 0.0346(6) . .
O4 O Uani 0.31965(19) 0.63397(17) 0.56507(14) 1.000 0.0285(5) . .
O5 O Uani 0.1075(2) 0.9671(2) -0.30456(16) 1.000 0.0353(6) . .
O6 O Uani -0.16093(18) 0.87787(16) -0.32840(13) 1.000 0.0234(4) . .
N11 N Uani 0.2052(2) 0.72492(17) 0.22750(15) 1.000 0.0162(5) . .
N21 N Uani 0.15819(19) 0.80072(17) 0.01263(15) 1.000 0.0164(5) . .
C12 C Uani 0.2406(2) 0.6940(2) 0.33847(18) 1.000 0.0180(6) . .
C13 C Uani 0.1260(3) 0.6732(2) 0.41832(19) 1.000 0.0192(6) . .
C14 C Uani -0.0319(3) 0.6812(2) 0.3801(2) 1.000 0.0221(6) . .
C15 C Uani -0.0694(3) 0.7131(2) 0.2665(2) 1.000 0.0217(6) . .
C16 C Uani 0.0526(2) 0.7361(2) 0.19221(18) 1.000 0.0166(6) . .
C17 C Uani 0.1678(3) 0.6470(2) 0.54513(19) 1.000 0.0223(6) . .
C18 C Uani 0.3788(3) 0.6247(3) 0.6920(2) 1.000 0.0365(8) . .
C19 C Uani 0.5291(4) 0.5743(3) 0.6886(3) 1.000 0.0440(10) . .
C22 C Uani 0.1436(2) 0.8426(2) -0.09475(18) 1.000 0.0185(6) . .
C23 C Uani -0.0036(2) 0.8589(2) -0.14982(18) 1.000 0.0185(6) . .
C24 C Uani -0.1393(2) 0.8331(2) -0.09006(19) 1.000 0.0201(6) . .
C25 C Uani -0.1239(2) 0.7934(2) 0.02249(19) 1.000 0.0195(6) . .
C26 C Uani 0.0262(2) 0.7773(2) 0.07198(18) 1.000 0.0169(6) . .
C27 C Uani -0.0095(3) 0.9073(2) -0.26914(19) 1.000 0.0208(6) . .
C28 C Uani -0.1851(3) 0.9321(2) -0.4398(2) 1.000 0.0246(7) . .
C29 C Uani -0.3531(3) 0.8660(3) -0.5062(2) 1.000 0.0320(7) . .
H121 H Uiso 0.34790 0.68600 0.36310 1.000 0.0220 calc R
H141 H Uiso -0.11350 0.66480 0.43190 1.000 0.0270 calc R
H151 H Uiso -0.17670 0.71930 0.23930 1.000 0.0260 calc R
H181 H Uiso 0.29550 0.56370 0.72390 1.000 0.0440 calc R
H182 H Uiso 0.40180 0.71310 0.74780 1.000 0.0440 calc R
H191 H Uiso 0.56940 0.56560 0.77240 1.000 0.0660 calc R
H192 H Uiso 0.61170 0.63640 0.65900 1.000 0.0660 calc R
H193 H Uiso 0.50550 0.48740 0.63220 1.000 0.0660 calc R
H221 H Uiso 0.23710 0.86190 -0.13480 1.000 0.0220 calc R
H241 H Uiso -0.24150 0.84250 -0.12610 1.000 0.0240 calc R
H251 H Uiso -0.21490 0.77730 0.06570 1.000 0.0230 calc R
H281 H Uiso -0.10300 0.91460 -0.49450 1.000 0.0300 calc R
H282 H Uiso -0.17360 1.02920 -0.41680 1.000 0.0300 calc R
H291 H Uiso -0.37290 0.90110 -0.58150 1.000 0.0480 calc R
H292 H Uiso -0.43320 0.88380 -0.45120 1.000 0.0480 calc R
H293 H Uiso -0.36280 0.77010 -0.52920 1.000 0.0480 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mo1 Cl2 157.29(2) . . . yes
Cl1 Mo1 O1 96.21(6) . . . yes
Cl1 Mo1 O2 96.99(6) . . . yes
Cl1 Mo1 N11 80.96(5) . . . yes
Cl1 Mo1 N21 80.98(4) . . . yes
Cl2 Mo1 O1 97.28(6) . . . yes
Cl2 Mo1 O2 96.70(6) . . . yes
Cl2 Mo1 N11 80.44(5) . . . yes
Cl2 Mo1 N21 80.33(5) . . . yes
O1 Mo1 O2 106.12(8) . . . yes
O1 Mo1 N11 91.82(7) . . . yes
O1 Mo1 N21 161.06(7) . . . yes
O2 Mo1 N11 162.06(7) . . . yes
O2 Mo1 N21 92.82(7) . . . yes
N11 Mo1 N21 69.24(6) . . . yes
C17 O4 C18 116.15(17) . . . yes
C27 O6 C28 116.17(17) . . . yes
Mo1 N11 C12 121.30(13) . . . yes
Mo1 N11 C16 119.77(13) . . . yes
C12 N11 C16 118.93(17) . . . yes
Mo1 N21 C22 121.84(12) . . . yes
Mo1 N21 C26 119.15(13) . . . yes
C22 N21 C26 118.91(16) . . . yes
N11 C12 C13 122.32(18) . . . yes
C12 C13 C14 118.52(19) . . . no
C12 C13 C17 122.3(2) . . . no
C14 C13 C17 119.1(2) . . . no
C13 C14 C15 119.6(2) . . . no
C14 C15 C16 118.9(2) . . . no
N11 C16 C15 121.69(19) . . . yes
N11 C16 C26 115.44(16) . . . yes
C15 C16 C26 122.86(17) . . . no
O3 C17 O4 125.3(2) . . . yes
O3 C17 C13 122.6(2) . . . yes
O4 C17 C13 112.0(2) . . . yes
O4 C18 C19 108.2(2) . . . yes
N21 C22 C23 122.35(17) . . . yes
C22 C23 C24 118.76(18) . . . no
C22 C23 C27 119.10(18) . . . no
C24 C23 C27 122.11(18) . . . no
C23 C24 C25 119.11(17) . . . no
C24 C25 C26 119.38(17) . . . no
N21 C26 C16 115.97(16) . . . yes
N21 C26 C25 121.45(18) . . . yes
C16 C26 C25 122.57(17) . . . no
O5 C27 O6 125.2(2) . . . yes
O5 C27 C23 123.8(2) . . . yes
O6 C27 C23 111.02(19) . . . yes
O6 C28 C29 107.73(19) . . . yes
N11 C12 H121 119.00 . . . no
C13 C12 H121 119.00 . . . no
C13 C14 H141 120.00 . . . no
C15 C14 H141 120.00 . . . no
C14 C15 H151 121.00 . . . no
C16 C15 H151 121.00 . . . no
O4 C18 H181 110.00 . . . no
O4 C18 H182 110.00 . . . no
C19 C18 H181 110.00 . . . no
C19 C18 H182 110.00 . . . no
H181 C18 H182 108.00 . . . no
C18 C19 H191 109.00 . . . no
C18 C19 H192 110.00 . . . no
C18 C19 H193 109.00 . . . no
H191 C19 H192 109.00 . . . no
H191 C19 H193 109.00 . . . no
H192 C19 H193 109.00 . . . no
N21 C22 H221 119.00 . . . no
C23 C22 H221 119.00 . . . no
C23 C24 H241 120.00 . . . no
C25 C24 H241 120.00 . . . no
C24 C25 H251 120.00 . . . no
C26 C25 H251 120.00 . . . no
O6 C28 H281 110.00 . . . no
O6 C28 H282 110.00 . . . no
C29 C28 H281 110.00 . . . no
C29 C28 H282 110.00 . . . no
H281 C28 H282 108.00 . . . no
C28 C29 H291 109.00 . . . no
C28 C29 H292 109.00 . . . no
C28 C29 H293 110.00 . . . no
H291 C29 H292 109.00 . . . no
H291 C29 H293 109.00 . . . no
H292 C29 H293 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl1 2.3550(6) . . yes
Mo1 Cl2 2.3545(6) . . yes
Mo1 O1 1.6958(16) . . yes
Mo1 O2 1.6916(16) . . yes
Mo1 N11 2.3317(17) . . yes
Mo1 N21 2.3350(17) . . yes
O3 C17 1.204(3) . . yes
O4 C17 1.326(3) . . yes
O4 C18 1.467(3) . . yes
O5 C27 1.202(3) . . yes
O6 C27 1.333(3) . . yes
O6 C28 1.458(3) . . yes
N11 C12 1.343(3) . . yes
N11 C16 1.351(2) . . yes
N21 C22 1.339(3) . . yes
N21 C26 1.355(2) . . yes
C12 C13 1.387(3) . . no
C13 C14 1.390(4) . . no
C13 C17 1.496(3) . . no
C14 C15 1.378(3) . . no
C15 C16 1.393(3) . . no
C16 C26 1.477(3) . . no
C18 C19 1.482(4) . . no
C22 C23 1.392(3) . . no
C23 C24 1.387(3) . . no
C23 C27 1.493(3) . . no
C24 C25 1.381(3) . . no
C25 C26 1.392(3) . . no
C28 C29 1.504(4) . . no
C12 H121 0.9500 . . no
C14 H141 0.9500 . . no
C15 H151 0.9500 . . no
C18 H181 0.9900 . . no
C18 H182 0.9900 . . no
C19 H191 0.9800 . . no
C19 H192 0.9800 . . no
C19 H193 0.9800 . . no
C22 H221 0.9500 . . no
C24 H241 0.9500 . . no
C25 H251 0.9500 . . no
C28 H281 0.9900 . . no
C28 H282 0.9900 . . no
C29 H291 0.9800 . . no
C29 H292 0.9800 . . no
C29 H293 0.9800 . . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Mo1 N11 C12 -92.25(15) . . . . no
Cl1 Mo1 N11 C16 89.09(15) . . . . no
Cl2 Mo1 N11 C12 100.83(16) . . . . no
Cl2 Mo1 N11 C16 -77.83(15) . . . . no
O1 Mo1 N11 C12 3.75(16) . . . . no
O1 Mo1 N11 C16 -174.91(16) . . . . no
N21 Mo1 N11 C12 -175.97(17) . . . . no
N21 Mo1 N11 C16 5.37(15) . . . . no
Cl1 Mo1 N21 C22 94.22(16) . . . . no
Cl1 Mo1 N21 C26 -89.53(15) . . . . no
Cl2 Mo1 N21 C22 -98.73(16) . . . . no
Cl2 Mo1 N21 C26 77.52(15) . . . . no
O2 Mo1 N21 C22 -2.42(17) . . . . no
O2 Mo1 N21 C26 173.83(16) . . . . no
N11 Mo1 N21 C22 177.90(17) . . . . no
N11 Mo1 N21 C26 -5.85(14) . . . . no
C18 O4 C17 O3 -6.7(3) . . . . no
C18 O4 C17 C13 172.6(2) . . . . no
C17 O4 C18 C19 164.6(2) . . . . no
C28 O6 C27 O5 -4.8(3) . . . . no
C28 O6 C27 C23 173.80(17) . . . . no
C27 O6 C28 C29 168.66(19) . . . . no
Mo1 N11 C12 C13 -178.73(15) . . . . no
C16 N11 C12 C13 -0.1(3) . . . . no
Mo1 N11 C16 C15 177.04(15) . . . . no
Mo1 N11 C16 C26 -4.4(2) . . . . no
C12 N11 C16 C15 -1.7(3) . . . . no
C12 N11 C16 C26 176.88(18) . . . . no
Mo1 N21 C22 C23 174.13(15) . . . . no
C26 N21 C22 C23 -2.1(3) . . . . no
Mo1 N21 C26 C16 5.8(2) . . . . no
Mo1 N21 C26 C25 -175.10(15) . . . . no
C22 N21 C26 C16 -177.82(18) . . . . no
C22 N21 C26 C25 1.3(3) . . . . no
N11 C12 C13 C14 1.8(3) . . . . no
N11 C12 C13 C17 -176.15(19) . . . . no
C12 C13 C14 C15 -1.9(3) . . . . no
C17 C13 C14 C15 176.15(19) . . . . no
C12 C13 C17 O3 173.3(2) . . . . no
C12 C13 C17 O4 -6.0(3) . . . . no
C14 C13 C17 O3 -4.6(3) . . . . no
C14 C13 C17 O4 176.08(19) . . . . no
C13 C14 C15 C16 0.3(3) . . . . no
C14 C15 C16 N11 1.5(3) . . . . no
C14 C15 C16 C26 -176.9(2) . . . . no
N11 C16 C26 N21 -0.9(3) . . . . no
N11 C16 C26 C25 -180.00(19) . . . . no
C15 C16 C26 N21 177.59(19) . . . . no
C15 C16 C26 C25 -1.5(3) . . . . no
N21 C22 C23 C24 1.2(3) . . . . no
N21 C22 C23 C27 179.42(19) . . . . no
C22 C23 C24 C25 0.6(3) . . . . no
C27 C23 C24 C25 -177.54(19) . . . . no
C22 C23 C27 O5 -21.2(3) . . . . no
C22 C23 C27 O6 160.17(19) . . . . no
C24 C23 C27 O5 157.0(2) . . . . no
C24 C23 C27 O6 -21.7(3) . . . . no
C23 C24 C25 C26 -1.4(3) . . . . no
C24 C25 C26 N21 0.5(3) . . . . no
C24 C25 C26 C16 179.54(19) . . . . no
