#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006513.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_7006513
loop_
_publ_author_name
'García-Rodríguez, Raúl'
'Miguel, Daniel'
_publ_section_title
;
 Molybdenum carbonyl complexes with pyridylimino acidato ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1218
_journal_page_last               1225
_journal_paper_doi               10.1039/b511637f
_journal_year                    2006
_chemical_formula_sum            'C18 H21 Mo N3 O6'
_chemical_formula_weight         471.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                91.259(5)
_cell_angle_beta                 109.767(5)
_cell_angle_gamma                109.143(4)
_cell_formula_units_Z            2
_cell_length_a                   9.094(3)
_cell_length_b                   10.836(3)
_cell_length_c                   12.111(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1049.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6870
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.815529
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+0.8255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                4516
_reflns_number_total             5785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511637f.txt
_cod_data_source_block           Compound_2a_(alacidcm)
_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 
;
_cod_original_cell_volume        1049.0(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7006513
loop_
_symmetry_equiv_pos_as_xyz
'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 0.80382(7) 0.68585(6) 0.82007(6) 0.0543(4) Uani 1 1 d . . .
N1 N 0.6148(17) 0.5040(15) 0.8268(13) 0.060(4) Uani 1 1 d . . .
N2 N 0.6002(18) 0.7426(14) 0.8371(11) 0.051(4) Uani 1 1 d . . .
C1 C 0.707(2) 0.6543(16) 0.6473(14) 0.053(4) Uani 1 1 d . . .
O1 O 0.6444(19) 0.6294(16) 0.5465(15) 0.108(5) Uani 1 1 d . . .
C2 C 0.965(3) 0.620(3) 0.794(2) 0.121(10) Uani 1 1 d . . .
O2 O 1.060(2) 0.564(2) 0.7997(19) 0.143(7) Uani 1 1 d . . .
C3 C 0.950(2) 0.8527(15) 0.8073(14) 0.055(5) Uani 1 1 d . . .
O3 O 1.052(2) 0.9468(16) 0.7990(14) 0.113(5) Uani 1 1 d . . .
C4 C 0.9373(13) 0.7204(14) 0.9908(15) 0.065(5) Uani 1 1 d . . .
O4 O 1.0177(14) 0.7354(16) 1.0942(12) 0.096(4) Uani 1 1 d . . .
C5 C 0.596(2) 0.8745(15) 0.8452(13) 0.057(5) Uani 1 1 d . . .
H5 H 0.4939 0.8640 0.8614 0.068 Uiso 1 1 calc R . .
O5 O 0.498(2) 0.8409(13) 0.6431(10) 0.109(6) Uani 1 1 d . . .
C6 C 0.561(2) 0.9213(19) 0.7193(17) 0.060(5) Uani 1 1 d . . .
O6 O 0.5822(17) 1.0439(12) 0.7263(10) 0.069(3) Uani 1 1 d . . .
C7 C 0.7299(16) 0.9663(10) 0.9459(9) 0.079(3) Uani 1 1 d . . .
H7A H 0.8354 0.9773 0.9389 0.118 Uiso 1 1 calc R . .
H7B H 0.7275 0.9322 1.0180 0.118 Uiso 1 1 calc R . .
H7C H 0.7155 1.0502 0.9471 0.118 Uiso 1 1 calc R . .
C11 C 0.604(2) 0.3811(17) 0.8216(17) 0.062(5) Uani 1 1 d . . .
H11 H 0.6979 0.3664 0.8197 0.074 Uiso 1 1 calc R . .
C12 C 0.469(2) 0.2654(15) 0.8183(15) 0.071(5) Uani 1 1 d . . .
H12 H 0.4722 0.1807 0.8132 0.085 Uiso 1 1 calc R . .
C13 C 0.341(2) 0.2899(18) 0.8232(16) 0.070(5) Uani 1 1 d . . .
H13 H 0.2492 0.2172 0.8208 0.084 Uiso 1 1 calc R . .
C14 C 0.3252(18) 0.4079(12) 0.8313(13) 0.044(4) Uani 1 1 d . . .
H14 H 0.2292 0.4187 0.8342 0.052 Uiso 1 1 calc R . .
C15 C 0.4622(16) 0.5106(15) 0.8350(14) 0.044(4) Uani 1 1 d . . .
C16 C 0.4749(19) 0.6392(16) 0.8455(13) 0.049(4) Uani 1 1 d . . .
H16 H 0.3893 0.6573 0.8598 0.059 Uiso 1 1 calc R . .
N31 N 0.6952(11) 0.1633(7) 0.5684(7) 0.090(4) Uani 1 1 d G . .
H31A H 0.6583 0.1203 0.6221 0.108 Uiso 1 1 calc R . .
H31B H 0.6084 0.1404 0.4986 0.108 Uiso 1 1 calc R . .
C32 C 0.7511(12) 0.3101(8) 0.6068(7) 0.077(3) Uani 1 1 d G . .
H32A H 0.6553 0.3335 0.6025 0.093 Uiso 1 1 calc R . .
H32B H 0.8293 0.3337 0.6883 0.093 Uiso 1 1 calc R . .
C33 C 0.8328(13) 0.3845(7) 0.5279(8) 0.109(5) Uani 1 1 d G . .
H33A H 0.7486 0.3727 0.4497 0.130 Uiso 1 1 calc R . .
H33B H 0.8800 0.4779 0.5592 0.130 Uiso 1 1 calc R . .
C34 C 0.9675(11) 0.3415(12) 0.5167(9) 0.183(13) Uani 1 1 d G . .
H34A H 0.9971 0.3795 0.4520 0.219 Uiso 1 1 calc R . .
H34B H 1.0654 0.3785 0.5888 0.219 Uiso 1 1 calc R . .
C35 C 0.9295(15) 0.1999(13) 0.4960(10) 0.237(18) Uani 1 1 d G . .
H35A H 1.0339 0.1837 0.5223 0.285 Uiso 1 1 calc R . .
H35B H 0.8753 0.1698 0.4112 0.285 Uiso 1 1 calc R . .
C36 C 0.8215(16) 0.1198(9) 0.5555(9) 0.098(5) Uani 1 1 d G . .
H36A H 0.7671 0.0309 0.5118 0.117 Uiso 1 1 calc R . .
H36B H 0.8932 0.1144 0.6341 0.117 Uiso 1 1 calc R . .
Mo51 Mo 0.19564(8) 0.31331(7) 0.17947(7) 0.0581(4) Uani 1 1 d . . .
N51 N 0.3956(17) 0.5008(14) 0.1685(14) 0.053(4) Uani 1 1 d . . .
N52 N 0.4017(15) 0.2566(12) 0.1520(10) 0.039(3) Uani 1 1 d . . .
C51 C 0.058(3) 0.283(2) 0.000(2) 0.109(9) Uani 1 1 d . . .
O51 O -0.040(3) 0.267(2) -0.0904(18) 0.170(10) Uani 1 1 d . . .
C52 C 0.036(2) 0.3901(15) 0.1905(17) 0.065(5) Uani 1 1 d . . .
O52 O -0.058(2) 0.428(2) 0.2155(19) 0.141(7) Uani 1 1 d . . .
C53 C 0.044(2) 0.134(2) 0.1959(18) 0.094(8) Uani 1 1 d . . .
O53 O -0.0259(17) 0.0339(12) 0.2079(12) 0.091(4) Uani 1 1 d . . .
C54 C 0.3183(19) 0.3404(15) 0.374(2) 0.069(6) Uani 1 1 d . . .
O54 O 0.3551(19) 0.3455(15) 0.4674(12) 0.083(4) Uani 1 1 d . . .
C55 C 0.402(2) 0.1225(15) 0.1462(14) 0.057(5) Uani 1 1 d . . .
H55 H 0.2847 0.0685 0.1008 0.069 Uiso 1 1 d R . .
C56 C 0.436(2) 0.0795(17) 0.2626(13) 0.046(4) Uani 1 1 d . . .
O55 O 0.4014(19) -0.0371(12) 0.2703(11) 0.082(4) Uani 1 1 d . . .
O56 O 0.483(2) 0.1634(16) 0.3560(13) 0.120(6) Uani 1 1 d . . .
C57 C 0.490(3) 0.0876(14) 0.0816(12) 0.126(7) Uani 1 1 d . . .
H57A H 0.4662 0.1218 0.0076 0.189 Uiso 1 1 calc R . .
H57B H 0.4546 -0.0068 0.0663 0.189 Uiso 1 1 calc R . .
H57C H 0.6075 0.1243 0.1269 0.189 Uiso 1 1 calc R . .
C61 C 0.382(3) 0.624(2) 0.172(2) 0.086(7) Uani 1 1 d . . .
H61 H 0.2852 0.6336 0.1735 0.103 Uiso 1 1 calc R . .
C62 C 0.508(3) 0.7263(18) 0.1730(19) 0.089(7) Uani 1 1 d . . .
H62 H 0.4983 0.8088 0.1789 0.107 Uiso 1 1 calc R . .
C63 C 0.659(2) 0.7212(14) 0.1657(15) 0.064(5) Uani 1 1 d . . .
H63 H 0.7495 0.7946 0.1682 0.077 Uiso 1 1 calc R . .
C64 C 0.652(2) 0.5921(18) 0.1545(15) 0.065(5) Uani 1 1 d . . .
H64 H 0.7409 0.5765 0.1428 0.078 Uiso 1 1 calc R . .
C65 C 0.5184(19) 0.4818(14) 0.1597(12) 0.042(4) Uani 1 1 d . . .
C66 C 0.530(2) 0.3443(14) 0.1544(14) 0.047(4) Uani 1 1 d . . .
H66 H 0.6239 0.3287 0.1533 0.057 Uiso 1 1 calc R . .
N81 N 0.2824(10) 0.8847(8) 0.4462(8) 0.105(5) Uani 1 1 d G . .
H81A H 0.3284 0.9116 0.3917 0.126 Uiso 1 1 d G . .
H81B H 0.3597 0.8686 0.5076 0.126 Uiso 1 1 d G . .
C82 C 0.2388(11) 0.9941(7) 0.4891(9) 0.078(3) Uani 1 1 d G . .
H82A H 0.3408 1.0680 0.5323 0.094 Uiso 1 1 d G . .
H82B H 0.1732 1.0241 0.4214 0.094 Uiso 1 1 d G . .
C83 C 0.1427(11) 0.9503(10) 0.5673(8) 0.122(6) Uani 1 1 d G . .
H83A H 0.2182 0.9434 0.6437 0.146 Uiso 1 1 d G . .
H83B H 0.0981 1.0170 0.5800 0.146 Uiso 1 1 d G . .
C84 C 0.0031(11) 0.8220(11) 0.5194(11) 0.29(3) Uani 1 1 d G . .
H84A H -0.0842 0.8339 0.4524 0.352 Uiso 1 1 d G . .
H84B H -0.0432 0.7939 0.5798 0.352 Uiso 1 1 d G . .
C85 C 0.0529(15) 0.7162(8) 0.4805(11) 0.210(16) Uani 1 1 d G . .
H85A H -0.0454 0.6375 0.4430 0.252 Uiso 1 1 d G . .
H85B H 0.1279 0.6942 0.5489 0.252 Uiso 1 1 d G . .
C86 C 0.1392(13) 0.7617(8) 0.3938(8) 0.136(7) Uani 1 1 d G . .
H86A H 0.1769 0.6940 0.3723 0.164 Uiso 1 1 d G . .
H86B H 0.0606 0.7754 0.3222 0.164 Uiso 1 1 d G . .
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'
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'
Mo Mo -1.6832 0.6857 '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
C3 Mo1 C2 84.0(8) . . ?
C3 Mo1 C1 87.2(7) . . ?
C2 Mo1 C1 82.8(9) . . ?
C3 Mo1 C4 87.8(6) . . ?
C2 Mo1 C4 88.4(9) . . ?
C1 Mo1 C4 170.3(7) . . ?
C3 Mo1 N1 173.7(6) . . ?
C2 Mo1 N1 101.4(8) . . ?
C1 Mo1 N1 90.3(6) . . ?
C4 Mo1 N1 95.4(6) . . ?
C3 Mo1 N2 100.4(6) . . ?
C2 Mo1 N2 174.1(9) . . ?
C1 Mo1 N2 93.4(6) . . ?
C4 Mo1 N2 95.7(5) . . ?
N1 Mo1 N2 74.0(5) . . ?
C11 N1 C15 108.2(16) . . ?
C11 N1 Mo1 133.4(13) . . ?
C15 N1 Mo1 118.4(11) . . ?
C16 N2 C5 120.5(15) . . ?
C16 N2 Mo1 112.6(11) . . ?
C5 N2 Mo1 126.9(12) . . ?
O1 C1 Mo1 176.4(16) . . ?
O2 C2 Mo1 165(2) . . ?
O3 C3 Mo1 172.2(16) . . ?
O4 C4 Mo1 177.0(14) . . ?
N2 C5 C7 114.4(12) . . ?
N2 C5 C6 109.9(13) . . ?
C7 C5 C6 117.4(14) . . ?
O5 C6 O6 131.5(18) . . ?
O5 C6 C5 115.0(16) . . ?
O6 C6 C5 111.6(16) . . ?
N1 C11 C12 129.9(17) . . ?
C13 C12 C11 113.3(16) . . ?
C12 C13 C14 127.3(17) . . ?
C13 C14 C15 114.0(15) . . ?
C14 C15 C16 123.9(14) . . ?
C14 C15 N1 127.3(15) . . ?
C16 C15 N1 108.8(13) . . ?
N2 C16 C15 125.9(14) . . ?
C36 N31 C32 114.7 . . ?
C33 C32 N31 109.8 . . ?
C34 C33 C32 113.2 . . ?
C35 C34 C33 116.6 . . ?
C34 C35 C36 115.3 . . ?
N31 C36 C35 117.8 . . ?
C52 Mo51 C53 89.6(8) . . ?
C52 Mo51 C51 83.2(9) . . ?
C53 Mo51 C51 90.4(8) . . ?
C52 Mo51 C54 92.2(7) . . ?
C53 Mo51 C54 85.8(7) . . ?
C51 Mo51 C54 174.1(8) . . ?
C52 Mo51 N52 169.5(6) . . ?
C53 Mo51 N52 100.3(7) . . ?
C51 Mo51 N52 93.3(7) . . ?
C54 Mo51 N52 91.9(5) . . ?
C52 Mo51 N51 98.5(6) . . ?
C53 Mo51 N51 171.5(8) . . ?
C51 Mo51 N51 93.1(7) . . ?
C54 Mo51 N51 91.2(6) . . ?
N52 Mo51 N51 71.7(5) . . ?
C65 N51 C61 122.9(15) . . ?
C65 N51 Mo51 113.5(11) . . ?
C61 N51 Mo51 123.6(13) . . ?
C66 N52 C55 116.5(14) . . ?
C66 N52 Mo51 119.1(11) . . ?
C55 N52 Mo51 123.9(10) . . ?
O51 C51 Mo51 167(2) . . ?
O52 C52 Mo51 168.3(17) . . ?
O53 C53 Mo51 174(2) . . ?
O54 C54 Mo51 169.6(16) . . ?
C57 C55 N52 118.4(14) . . ?
C57 C55 C56 113.1(12) . . ?
N52 C55 C56 111.6(13) . . ?
O55 C56 O56 119.5(15) . . ?
O55 C56 C55 120.0(15) . . ?
O56 C56 C55 119.8(15) . . ?
C62 C61 N51 119.0(19) . . ?
C61 C62 C63 124.8(18) . . ?
C64 C63 C62 110.6(16) . . ?
C63 C64 C65 124.1(17) . . ?
N51 C65 C64 118.4(14) . . ?
N51 C65 C66 122.1(14) . . ?
C64 C65 C66 119.5(15) . . ?
N52 C66 C65 113.0(14) . . ?
C86 N81 C82 113.8 . . ?
C83 C82 N81 111.5 . . ?
C84 C83 C82 113.7 . . ?
C83 C84 C85 113.6 . . ?
C84 C85 C86 110.1 . . ?
N81 C86 C85 110.6 . . ?
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 C3 1.908(16) . ?
Mo1 C2 1.93(3) . ?
Mo1 C1 1.949(16) . ?
Mo1 C4 1.964(15) . ?
Mo1 N1 2.174(16) . ?
Mo1 N2 2.202(14) . ?
N1 C11 1.30(2) . ?
N1 C15 1.45(2) . ?
N2 C16 1.35(2) . ?
N2 C5 1.45(2) . ?
C1 O1 1.14(2) . ?
C2 O2 1.19(3) . ?
C3 O3 1.16(2) . ?
C4 O4 1.19(2) . ?
C5 C7 1.453(18) . ?
C5 C6 1.58(2) . ?
O5 C6 1.10(2) . ?
C6 O6 1.276(19) . ?
C11 C12 1.43(3) . ?
C12 C13 1.29(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.36(2) . ?
N31 C36 1.4271 . ?
N31 C32 1.5116 . ?
C32 C33 1.4949 . ?
C33 C34 1.4891 . ?
C34 C35 1.4536 . ?
C35 C36 1.4779 . ?
Mo51 C52 1.934(13) . ?
Mo51 C53 2.04(2) . ?
Mo51 C51 2.06(2) . ?
Mo51 C54 2.20(2) . ?
Mo51 N52 2.273(13) . ?
Mo51 N51 2.281(13) . ?
N51 C65 1.237(19) . ?
N51 C61 1.38(2) . ?
N52 C66 1.23(2) . ?
N52 C55 1.454(18) . ?
C51 O51 1.12(3) . ?
C52 O52 1.18(2) . ?
C53 O53 1.11(3) . ?
C54 O54 1.06(2) . ?
C55 C57 1.41(2) . ?
C55 C56 1.46(2) . ?
C56 O55 1.211(18) . ?
C56 O56 1.291(19) . ?
C61 C62 1.30(3) . ?
C62 C63 1.42(2) . ?
C63 C64 1.38(2) . ?
C64 C65 1.42(2) . ?
C65 C66 1.53(2) . ?
N81 C86 1.4630 . ?
N81 C82 1.5011 . ?
C82 C83 1.4805 . ?
C83 C84 1.4804 . ?
C84 C85 1.4840 . ?
C85 C86 1.5116 . ?
