#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006516.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_7006516
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.481(8)
_cell_length_b                   11.553(6)
_cell_length_c                   20.934(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4182(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      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9331
_diffrn_reflns_theta_full        23.71
_diffrn_reflns_theta_max         23.71
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.880337
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0349
_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)+(0.0612P)²+0.3612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2455
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511637f.txt
_cod_data_source_block           Compound_4_(rg60am)
_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      C2/c
_cod_database_code               7006516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.695617(18) 0.52224(3) 0.210021(14) 0.04522(16) Uani 1 1 d . . .
N1 N 0.72507(16) 0.5674(3) 0.31637(13) 0.0419(7) Uani 1 1 d . . .
N2 N 0.81735(18) 0.4661(2) 0.24274(15) 0.0457(7) Uani 1 1 d . . .
N3 N 0.98699(19) 0.7040(3) 0.00427(17) 0.0646(10) Uani 1 1 d . . .
H3A H 0.9809 0.6403 0.0277 0.077 Uiso 1 1 calc R . .
H3B H 1.0179 0.6854 -0.0250 0.077 Uiso 1 1 calc R . .
C1 C 0.6489(3) 0.3648(4) 0.2288(2) 0.0679(13) Uani 1 1 d . . .
O1 O 0.6169(2) 0.2792(4) 0.2322(2) 0.1108(15) Uani 1 1 d . . .
C2 C 0.5888(3) 0.5821(4) 0.1917(2) 0.0652(12) Uani 1 1 d . . .
O2 O 0.5281(2) 0.6177(4) 0.17945(19) 0.1067(13) Uani 1 1 d . . .
C3 C 0.6877(2) 0.4708(4) 0.1203(2) 0.0583(11) Uani 1 1 d . . .
O3 O 0.6832(2) 0.4414(3) 0.06687(15) 0.0899(11) Uani 1 1 d . . .
C4 C 0.7268(2) 0.6781(4) 0.17633(19) 0.0526(10) Uani 1 1 d . . .
O4 O 0.7385(2) 0.7618(3) 0.15055(15) 0.0769(9) Uani 1 1 d . . .
C5 C 0.9387(2) 0.4507(4) 0.1050(2) 0.0505(10) Uani 1 1 d . . .
O5 O 0.9862(2) 0.5104(3) 0.08362(18) 0.0808(10) Uani 1 1 d . . .
O6 O 0.9208(2) 0.3510(3) 0.0845(2) 0.1047(13) Uani 1 1 d . . .
C6 C 0.8953(3) 0.5013(3) 0.1566(2) 0.0599(11) Uani 1 1 d . . .
H6A H 0.9292 0.5552 0.1827 0.072 Uiso 1 1 calc R . .
H6B H 0.8513 0.5448 0.1355 0.072 Uiso 1 1 calc R . .
C7 C 0.8670(2) 0.4121(3) 0.20059(18) 0.0539(10) Uani 1 1 d . . .
H7A H 0.8382 0.3525 0.1748 0.065 Uiso 1 1 calc R . .
H7B H 0.9109 0.3759 0.2267 0.065 Uiso 1 1 calc R . .
C11 C 0.6787(2) 0.6170(3) 0.35407(18) 0.0472(9) Uani 1 1 d . . .
H11 H 0.6286 0.6365 0.3359 0.057 Uiso 1 1 calc R . .
C12 C 0.7020(3) 0.6404(3) 0.41884(19) 0.0575(11) Uani 1 1 d . . .
H12 H 0.6680 0.6757 0.4431 0.069 Uiso 1 1 calc R . .
C13 C 0.7745(3) 0.6120(3) 0.44700(19) 0.0574(11) Uani 1 1 d . . .
H13 H 0.7908 0.6263 0.4906 0.069 Uiso 1 1 calc R . .
C14 C 0.8229(2) 0.5618(3) 0.40924(18) 0.0509(10) Uani 1 1 d . . .
H14 H 0.8731 0.5420 0.4270 0.061 Uiso 1 1 calc R . .
C15 C 0.7969(2) 0.5402(3) 0.34426(17) 0.0439(9) Uani 1 1 d . . .
C16 C 0.8452(2) 0.4855(3) 0.30167(19) 0.0470(9) Uani 1 1 d . . .
H16 H 0.8959 0.4648 0.3173 0.056 Uiso 1 1 calc R . .
C21 C 0.9114(3) 0.7411(4) -0.0294(2) 0.0795(14) Uani 1 1 d . . .
H21A H 0.8877 0.6785 -0.0562 0.095 Uiso 1 1 calc R . .
H21B H 0.9180 0.8065 -0.0572 0.095 Uiso 1 1 calc R . .
C22 C 0.8601(3) 0.7749(5) 0.0189(3) 0.0898(17) Uani 1 1 d . . .
H22A H 0.8485 0.7071 0.0431 0.108 Uiso 1 1 calc R . .
H22B H 0.8117 0.8050 -0.0035 0.108 Uiso 1 1 calc R . .
C23 C 0.8984(4) 0.8658(5) 0.0651(3) 0.0976(18) Uani 1 1 d . . .
H23A H 0.9042 0.9370 0.0417 0.117 Uiso 1 1 calc R . .
H23B H 0.8658 0.8819 0.0978 0.117 Uiso 1 1 calc R . .
C24 C 0.9742(4) 0.8266(5) 0.0963(3) 0.0989(19) Uani 1 1 d . . .
H24A H 0.9681 0.7600 0.1233 0.119 Uiso 1 1 calc R . .
H24B H 0.9989 0.8877 0.1237 0.119 Uiso 1 1 calc R . .
C25 C 1.0239(3) 0.7949(4) 0.0469(3) 0.0909(18) Uani 1 1 d . . .
H25A H 1.0326 0.8627 0.0216 0.109 Uiso 1 1 calc R . .
H25B H 1.0737 0.7678 0.0682 0.109 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
C3 Mo1 C2 89.30(18) . . ?
C3 Mo1 C4 85.46(17) . . ?
C2 Mo1 C4 85.21(18) . . ?
C3 Mo1 C1 86.57(18) . . ?
C2 Mo1 C1 87.48(19) . . ?
C4 Mo1 C1 169.25(15) . . ?
C3 Mo1 N2 97.85(15) . . ?
C2 Mo1 N2 172.75(15) . . ?
C4 Mo1 N2 94.11(13) . . ?
C1 Mo1 N2 94.11(15) . . ?
C3 Mo1 N1 170.16(15) . . ?
C2 Mo1 N1 100.52(14) . . ?
C4 Mo1 N1 95.89(13) . . ?
C1 Mo1 N1 93.20(14) . . ?
N2 Mo1 N1 72.35(11) . . ?
C11 N1 C15 116.8(3) . . ?
C11 N1 Mo1 127.3(2) . . ?
C15 N1 Mo1 115.9(2) . . ?
C16 N2 C7 118.7(3) . . ?
C16 N2 Mo1 117.2(3) . . ?
C7 N2 Mo1 124.1(2) . . ?
C25 N3 C21 111.6(3) . . ?
O1 C1 Mo1 171.6(4) . . ?
O2 C2 Mo1 177.9(4) . . ?
O3 C3 Mo1 179.3(4) . . ?
O4 C4 Mo1 171.5(3) . . ?
O5 C5 O6 123.1(4) . . ?
O5 C5 C6 118.7(4) . . ?
O6 C5 C6 118.1(4) . . ?
C7 C6 C5 114.3(3) . . ?
N2 C7 C6 110.7(3) . . ?
N1 C11 C12 123.0(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 117.9(4) . . ?
C13 C14 C15 120.0(4) . . ?
N1 C15 C14 122.3(4) . . ?
N1 C15 C16 115.1(3) . . ?
C14 C15 C16 122.6(3) . . ?
N2 C16 C15 119.5(3) . . ?
N3 C21 C22 109.7(4) . . ?
C21 C22 C23 111.1(4) . . ?
C24 C23 C22 110.9(4) . . ?
C23 C24 C25 110.5(5) . . ?
N3 C25 C24 110.4(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 C3 1.955(5) . ?
Mo1 C2 1.975(5) . ?
Mo1 C4 2.037(5) . ?
Mo1 C1 2.056(5) . ?
Mo1 N2 2.235(3) . ?
Mo1 N1 2.271(3) . ?
N1 C11 1.340(5) . ?
N1 C15 1.343(4) . ?
N2 C16 1.278(5) . ?
N2 C7 1.464(5) . ?
N3 C25 1.466(6) . ?
N3 C21 1.468(6) . ?
C1 O1 1.143(5) . ?
C2 O2 1.133(5) . ?
C3 O3 1.161(5) . ?
C4 O4 1.140(5) . ?
C5 O5 1.215(5) . ?
C5 O6 1.253(5) . ?
C5 C6 1.524(6) . ?
C6 C7 1.513(6) . ?
C11 C12 1.384(5) . ?
C12 C13 1.358(6) . ?
C13 C14 1.368(6) . ?
C14 C15 1.392(5) . ?
C15 C16 1.459(5) . ?
C21 C22 1.498(7) . ?
C22 C23 1.517(7) . ?
C23 C24 1.462(8) . ?
C24 C25 1.489(8) . ?
