#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206112.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_7206112
loop_
_publ_author_name
'Užarević, Krunoslav'
'Rubčić, Mirta'
'Radić, Maja'
'Puškarić, Andreas'
'Cindrić, Marina'
_publ_section_title
;
 Mechanosensitive metal--ligand bonds in the design of new coordination
 compounds
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4314
_journal_paper_doi               10.1039/c0ce00807a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C16 H18 Mo N2 O6'
_chemical_formula_sum            'C16 H18 Mo N2 O6'
_chemical_formula_weight         430.26
_chemical_name_common
;
cis-dioxo(N-3-methoxysalicylidene-2-amino -3-
hydroxypyridine)(propanol)molybdenum(VI)
;
_chemical_name_systematic
;
cis-dioxo(N-3-methoxysalicylidene-2-amino
-3-hydroxypyridine)(propanol)molybdenum(VI)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.293(4)
_cell_angle_beta                 81.553(4)
_cell_angle_gamma                69.096(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7894(4)
_cell_length_b                   10.0907(7)
_cell_length_c                   12.5937(5)
_cell_measurement_reflns_used    3593
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8922
_cell_measurement_theta_min      4.2437
_cell_volume                     914.61(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6752
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2947
_reflns_number_total             3761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00807a.txt
_cod_data_source_block           I(Pr)
_cod_database_code               7206112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.59530(5) 0.22711(3) 0.18144(3) 0.04289(15) Uani 1 1 d . . .
O1 O 0.3861(4) 0.2431(4) 0.1491(2) 0.0635(9) Uani 1 1 d . . .
O2 O 0.5498(4) 0.3407(3) 0.2836(2) 0.0563(8) Uani 1 1 d . . .
O3 O 0.6648(4) 0.3510(3) 0.0683(2) 0.0540(8) Uani 1 1 d . . .
O4 O 0.6463(4) 0.0444(3) 0.2522(2) 0.0477(7) Uani 1 1 d . . .
O5 O 0.5399(6) -0.1097(4) 0.4030(2) 0.0716(10) Uani 1 1 d . . .
O6 O 0.9026(5) 0.1704(4) 0.2032(3) 0.0776(8) Uani 1 1 d DU B .
N1 N 0.8667(5) 0.1016(4) -0.1473(3) 0.0473(8) Uani 1 1 d . . .
N2 N 0.7385(4) 0.0832(3) 0.0368(2) 0.0381(7) Uani 1 1 d . . .
C1 C 0.7858(5) 0.1600(4) -0.0523(3) 0.0404(9) Uani 1 1 d . . .
C2 C 0.7418(6) 0.3041(4) -0.0307(3) 0.0457(9) Uani 1 1 d . . .
C3 C 0.7802(6) 0.3904(5) -0.1142(4) 0.0561(11) Uani 1 1 d . . .
H3 H 0.7521 0.4866 -0.1036 0.067 Uiso 1 1 calc R . .
C4 C 0.8600(7) 0.3316(5) -0.2123(4) 0.0616(13) Uani 1 1 d . . .
H4 H 0.8876 0.3872 -0.2693 0.074 Uiso 1 1 calc R . .
C5 C 0.8993(7) 0.1876(5) -0.2257(3) 0.0574(12) Uani 1 1 d . . .
H5 H 0.9514 0.1494 -0.2932 0.069 Uiso 1 1 calc R . .
C6 C 0.7462(6) -0.0469(4) 0.0290(3) 0.0441(9) Uani 1 1 d . . .
H6 H 0.7875 -0.0892 -0.0379 0.053 Uiso 1 1 calc R . .
C7 C 0.6950(6) -0.1291(4) 0.1168(3) 0.0422(9) Uani 1 1 d . . .
C8 C 0.6435(6) -0.0804(4) 0.2232(3) 0.0420(9) Uani 1 1 d . . .
C9 C 0.5908(6) -0.1668(5) 0.3025(3) 0.0511(10) Uani 1 1 d . . .
C10 C 0.5941(7) -0.2998(5) 0.2786(4) 0.0594(12) Uani 1 1 d . . .
H10 H 0.5592 -0.3564 0.3323 0.071 Uiso 1 1 calc R . .
C11 C 0.6501(8) -0.3482(5) 0.1733(4) 0.0639(13) Uani 1 1 d . . .
H11 H 0.6526 -0.4376 0.1571 0.077 Uiso 1 1 calc R . .
C12 C 0.7006(7) -0.2662(5) 0.0949(4) 0.0565(12) Uani 1 1 d . . .
H12 H 0.7397 -0.3006 0.0254 0.068 Uiso 1 1 calc R . .
C13 C 0.4685(12) -0.1849(8) 0.4855(4) 0.107(2) Uani 1 1 d . . .
H13A H 0.4393 -0.1342 0.5515 0.160 Uiso 1 1 calc R . .
H13B H 0.5594 -0.2774 0.4941 0.160 Uiso 1 1 calc R . .
H13C H 0.3583 -0.1944 0.4669 0.160 Uiso 1 1 calc R . .
C14 C 0.9736(6) 0.2573(5) 0.2516(4) 0.0776(8) Uani 1 1 d DU . .
H14A H 0.9237 0.3497 0.2177 0.093 Uiso 1 1 calc R A 1
H14B H 1.1054 0.2223 0.2261 0.093 Uiso 1 1 calc R A 1
C15B C 0.961(2) 0.2878(8) 0.3680(4) 0.0776(8) Uani 0.402(6) 1 d PDU B 1
H15C H 0.8338 0.3454 0.3942 0.093 Uiso 0.402(6) 1 calc PR B 1
H15D H 1.0390 0.3418 0.3757 0.093 Uiso 0.402(6) 1 calc PR B 1
C16B C 1.0189(19) 0.1533(12) 0.4355(6) 0.0776(8) Uani 0.402(6) 1 d PDU B 1
H16D H 1.0053 0.1774 0.5095 0.116 Uiso 0.402(6) 1 calc PR B 1
H16E H 1.1461 0.0980 0.4120 0.116 Uiso 0.402(6) 1 calc PR B 1
H16F H 0.9422 0.0992 0.4277 0.116 Uiso 0.402(6) 1 calc PR B 1
C15A C 1.0552(8) 0.1773(5) 0.3476(5) 0.0776(8) Uani 0.598(6) 1 d PDU B 2
H15A H 1.1741 0.1053 0.3239 0.093 Uiso 0.598(6) 1 calc PR B 2
H15B H 0.9742 0.1297 0.3837 0.093 Uiso 0.598(6) 1 calc PR B 2
C16A C 1.0816(13) 0.2739(9) 0.4260(5) 0.0776(8) Uani 0.598(6) 1 d PDU B 2
H16A H 1.1290 0.2196 0.4875 0.116 Uiso 0.598(6) 1 calc PR B 2
H16B H 0.9647 0.3466 0.4484 0.116 Uiso 0.598(6) 1 calc PR B 2
H16C H 1.1678 0.3168 0.3918 0.116 Uiso 0.598(6) 1 calc PR B 2
H6O H 0.968(8) 0.100(4) 0.178(5) 0.116 Uiso 1 1 d 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 0.0000 0.0000 '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 0.0060 '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
_geom_angle_publ_flag
O1 Mo1 O2 105.27(16) . . ?
O1 Mo1 O4 96.92(15) . . ?
O2 Mo1 O4 103.68(13) . . ?
O1 Mo1 O3 99.23(15) . . ?
O2 Mo1 O3 96.06(13) . . ?
O4 Mo1 O3 150.15(13) . . ?
O1 Mo1 N2 90.21(14) . . ?
O2 Mo1 N2 163.17(14) . . ?
O4 Mo1 N2 80.49(11) . . ?
O3 Mo1 N2 74.53(11) . . ?
O1 Mo1 O6 169.22(15) . . ?
O2 Mo1 O6 85.43(15) . . ?
O4 Mo1 O6 78.89(14) . . ?
O3 Mo1 O6 80.63(15) . . ?
N2 Mo1 O6 79.33(13) . . ?
C2 O3 Mo1 122.1(3) . . ?
C8 O4 Mo1 133.1(2) . . ?
C9 O5 C13 117.9(4) . . ?
C14 O6 Mo1 125.0(3) . . ?
C14 O6 H6O 120(6) . . ?
Mo1 O6 H6O 115(6) . . ?
C5 N1 C1 117.0(4) . . ?
C6 N2 C1 121.9(3) . . ?
C6 N2 Mo1 125.4(3) . . ?
C1 N2 Mo1 111.5(2) . . ?
N1 C1 N2 123.4(4) . . ?
N1 C1 C2 123.6(4) . . ?
N2 C1 C2 113.0(3) . . ?
O3 C2 C3 123.6(4) . . ?
O3 C2 C1 118.7(3) . . ?
C3 C2 C1 117.7(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 124.3(3) . . ?
N2 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 C6 123.0(4) . . ?
C12 C7 C6 117.9(4) . . ?
O4 C8 C9 118.4(3) . . ?
O4 C8 C7 123.0(4) . . ?
C9 C8 C7 118.7(4) . . ?
O5 C9 C10 124.3(4) . . ?
O5 C9 C8 114.6(4) . . ?
C10 C9 C8 121.1(4) . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 C15B 129.7(6) . . ?
O6 C14 C15A 107.0(4) . . ?
C15B C14 C15A 43.8(4) . . ?
O6 C14 H14A 104.8 . . ?
C15B C14 H14A 104.8 . . ?
C15A C14 H14A 145.9 . . ?
O6 C14 H14B 104.8 . . ?
C15B C14 H14B 104.8 . . ?
C15A C14 H14B 77.5 . . ?
H14A C14 H14B 105.8 . . ?
C14 C15B C16B 112.08(8) . . ?
C14 C15B H15C 109.2 . . ?
C16B C15B H15C 109.2 . . ?
C14 C15B H15D 109.2 . . ?
C16B C15B H15D 109.2 . . ?
H15C C15B H15D 107.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C15A C16A 112.04(6) . . ?
C14 C15A H15A 109.2 . . ?
C16A C15A H15A 109.2 . . ?
C14 C15A H15B 109.2 . . ?
C16A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.687(3) . ?
Mo1 O2 1.691(3) . ?
Mo1 O4 1.929(3) . ?
Mo1 O3 1.978(3) . ?
Mo1 N2 2.293(3) . ?
Mo1 O6 2.308(4) . ?
O3 C2 1.338(5) . ?
O4 C8 1.342(5) . ?
O5 C9 1.370(5) . ?
O5 C13 1.412(6) . ?
O6 C14 1.400(6) . ?
O6 H6O 0.77(2) . ?
N1 C5 1.328(5) . ?
N1 C1 1.334(5) . ?
N2 C6 1.302(5) . ?
N2 C1 1.402(5) . ?
C1 C2 1.406(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.435(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(5) . ?
C7 C12 1.412(6) . ?
C8 C9 1.396(6) . ?
C9 C10 1.385(6) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15B 1.4992(10) . ?
C14 C15A 1.4999(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15B C16B 1.5150(10) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C15A C16A 1.51500(13) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
