#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006515.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_7006515
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            'C17 H12 Mo N2 O4'
_chemical_formula_weight         404.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.019(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4015(13)
_cell_length_b                   15.754(2)
_cell_length_c                   10.8180(14)
_cell_measurement_temperature    299(2)
_cell_volume                     1685.8(4)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10821
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.841068
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            DARK_RED
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                1864
_reflns_number_total             2418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511637f.txt
_cod_data_source_block           Compound_3c_(rg58am)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.90501(3) 0.841282(17) 0.75405(2) 0.04382(11) Uani 1 1 d . . .
N1 N 0.9511(2) 0.85168(15) 0.5648(2) 0.0430(6) Uani 1 1 d . . .
N2 N 0.7808(2) 0.94788(15) 0.6415(2) 0.0440(6) Uani 1 1 d . . .
C1 C 0.7664(3) 0.7484(2) 0.6780(3) 0.0517(8) Uani 1 1 d . . .
O1 O 0.6940(3) 0.69217(17) 0.6483(2) 0.0790(8) Uani 1 1 d . . .
C2 C 0.8404(3) 0.8415(2) 0.9051(3) 0.0528(8) Uani 1 1 d . . .
O2 O 0.8006(3) 0.84182(16) 0.9946(2) 0.0755(7) Uani 1 1 d . . .
C3 C 1.0301(4) 0.7486(2) 0.8292(3) 0.0581(9) Uani 1 1 d . . .
O3 O 1.1046(3) 0.69409(18) 0.8707(3) 0.0907(9) Uani 1 1 d . . .
C4 C 1.0489(3) 0.9209(2) 0.8627(3) 0.0513(8) Uani 1 1 d . . .
O4 O 1.1304(3) 0.96001(17) 0.9363(2) 0.0811(8) Uani 1 1 d . . .
C11 C 1.0350(3) 0.8031(2) 0.5231(3) 0.0571(9) Uani 1 1 d . . .
H11 H 1.0854 0.7620 0.5791 0.069 Uiso 1 1 calc R . .
C12 C 1.0505(3) 0.8107(2) 0.4017(3) 0.0640(10) Uani 1 1 d . . .
H12 H 1.1096 0.7752 0.3770 0.077 Uiso 1 1 calc R . .
C13 C 0.9787(4) 0.8706(2) 0.3185(3) 0.0627(10) Uani 1 1 d . . .
H13 H 0.9884 0.8770 0.2364 0.075 Uiso 1 1 calc R . .
C14 C 0.8917(3) 0.9214(2) 0.3575(3) 0.0549(9) Uani 1 1 d . . .
H14 H 0.8413 0.9627 0.3020 0.066 Uiso 1 1 calc R . .
C15 C 0.8796(3) 0.91084(18) 0.4797(3) 0.0424(7) Uani 1 1 d . . .
C16 C 0.7900(3) 0.96252(19) 0.5288(3) 0.0481(8) Uani 1 1 d . . .
H16 H 0.7397 1.0060 0.4781 0.058 Uiso 1 1 calc R . .
C17 C 0.6943(3) 1.00429(19) 0.6891(3) 0.0540(9) Uani 1 1 d . . .
H17A H 0.6596 1.0488 0.6256 0.065 Uiso 1 1 calc R . .
H17B H 0.7486 1.0309 0.7691 0.065 Uiso 1 1 calc R . .
C21 C 0.5776(3) 0.9592(2) 0.7140(3) 0.0468(8) Uani 1 1 d . . .
C22 C 0.5149(3) 0.8900(2) 0.6403(3) 0.0536(9) Uani 1 1 d . . .
H22 H 0.5457 0.8702 0.5735 0.064 Uiso 1 1 calc R . .
C23 C 0.4077(4) 0.8504(2) 0.6652(4) 0.0687(10) Uani 1 1 d . . .
H23 H 0.3677 0.8035 0.6161 0.082 Uiso 1 1 calc R . .
C24 C 0.3592(4) 0.8792(3) 0.7612(4) 0.0789(12) Uani 1 1 d . . .
H24 H 0.2877 0.8517 0.7788 0.095 Uiso 1 1 calc R . .
C25 C 0.4178(4) 0.9496(3) 0.8316(4) 0.0852(13) Uani 1 1 d . . .
H25 H 0.3839 0.9707 0.8956 0.102 Uiso 1 1 calc R . .
C26 C 0.5257(4) 0.9888(3) 0.8084(3) 0.0705(11) Uani 1 1 d . . .
H26 H 0.5644 1.0361 0.8572 0.085 Uiso 1 1 calc R . .
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
C2 Mo1 C3 90.60(13) . . ?
C2 Mo1 C4 84.07(13) . . ?
C3 Mo1 C4 86.76(14) . . ?
C2 Mo1 C1 87.45(13) . . ?
C3 Mo1 C1 85.90(13) . . ?
C4 Mo1 C1 168.72(12) . . ?
C2 Mo1 N2 99.43(12) . . ?
C3 Mo1 N2 169.87(12) . . ?
C4 Mo1 N2 92.85(11) . . ?
C1 Mo1 N2 95.87(11) . . ?
C2 Mo1 N1 171.43(11) . . ?
C3 Mo1 N1 97.54(11) . . ?
C4 Mo1 N1 98.98(10) . . ?
C1 Mo1 N1 90.47(10) . . ?
N2 Mo1 N1 72.50(9) . . ?
C11 N1 C15 116.2(3) . . ?
C11 N1 Mo1 127.5(2) . . ?
C15 N1 Mo1 116.17(19) . . ?
C16 N2 C17 117.5(3) . . ?
C16 N2 Mo1 117.1(2) . . ?
C17 N2 Mo1 125.30(19) . . ?
O1 C1 Mo1 172.6(3) . . ?
O2 C2 Mo1 179.4(3) . . ?
O3 C3 Mo1 178.3(3) . . ?
O4 C4 Mo1 172.0(3) . . ?
N1 C11 C12 123.5(3) . . ?
C13 C12 C11 119.3(3) . . ?
C12 C13 C14 118.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
N1 C15 C14 122.7(3) . . ?
N1 C15 C16 114.5(3) . . ?
C14 C15 C16 122.8(3) . . ?
N2 C16 C15 119.6(3) . . ?
N2 C17 C21 113.2(2) . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 C17 119.9(3) . . ?
C22 C21 C17 122.0(3) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.7(4) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 120.6(4) . . ?
C25 C26 C21 121.0(4) . . ?
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 C2 1.950(4) . ?
Mo1 C3 1.957(4) . ?
Mo1 C4 2.026(4) . ?
Mo1 C1 2.041(4) . ?
Mo1 N2 2.236(2) . ?
Mo1 N1 2.249(2) . ?
N1 C11 1.340(4) . ?
N1 C15 1.359(3) . ?
N2 C16 1.273(3) . ?
N2 C17 1.467(3) . ?
C1 O1 1.142(4) . ?
C2 O2 1.164(4) . ?
C3 O3 1.151(4) . ?
C4 O4 1.146(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.357(5) . ?
C13 C14 1.369(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.456(4) . ?
C17 C21 1.501(4) . ?
C21 C26 1.375(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.364(5) . ?
C24 C25 1.376(5) . ?
C25 C26 1.370(5) . ?
