#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005461.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_7005461
loop_
_publ_author_name
'Alvarez, Celedonio M.'
'García-Rodríguez, Raúl'
'Miguel, Daniel'
_publ_section_title
;
 Pyridine-2-carboxaldehyde as ligand: synthesis and derivatization of
 carbonyl complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3546
_journal_page_last               3554
_journal_paper_doi               10.1039/b702418e
_journal_year                    2007
_chemical_formula_sum            'C16 H19 Cl Mo N2 O4'
_chemical_formula_weight         434.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.479(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.372(5)
_cell_length_b                   9.448(5)
_cell_length_c                   18.500(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1793.1(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7809
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.747483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDDLE
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.040
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0613
_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)+(0.0792P)²+3.4359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                1953
_reflns_number_total             2589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702418e.txt
_cod_data_source_block           Compound_2d_rg227am
_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_cell_volume        1793.0(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.19904(7) 0.18488(7) 0.41440(4) 0.0317(3) Uani 1 1 d . . .
Cl1 Cl 0.1596(2) 0.2188(2) 0.54358(11) 0.0424(6) Uani 1 1 d . . .
N1 N -0.0122(6) 0.2359(7) 0.3925(3) 0.0319(16) Uani 1 1 d . . .
N2 N 0.1807(7) 0.4212(7) 0.4177(3) 0.0379(17) Uani 1 1 d . . .
C1 C 0.1987(9) -0.0225(9) 0.4334(4) 0.043(2) Uani 1 1 d . . .
O1 O 0.2004(7) -0.1395(7) 0.4455(4) 0.069(2) Uani 1 1 d . . .
C2 C 0.3862(10) 0.1634(9) 0.4511(5) 0.044(2) Uani 1 1 d . . .
O2 O 0.4968(7) 0.1542(8) 0.4725(4) 0.076(2) Uani 1 1 d . . .
C3 C 0.1523(10) 0.0578(10) 0.3065(5) 0.055(3) Uani 1 1 d . . .
H3A H 0.2106 -0.0196 0.2995 0.066 Uiso 1 1 calc R . .
H3B H 0.0612 0.0372 0.2897 0.066 Uiso 1 1 calc R . .
C4 C 0.1958(10) 0.1955(9) 0.2931(4) 0.044(2) Uani 1 1 d . . .
C5 C 0.3235(9) 0.2271(9) 0.3235(4) 0.044(2) Uani 1 1 d . . .
H5A H 0.3522 0.3238 0.3183 0.053 Uiso 1 1 calc R . .
H5B H 0.3892 0.1569 0.3172 0.053 Uiso 1 1 calc R . .
C6 C 0.1052(11) 0.2978(11) 0.2475(5) 0.062(3) Uani 1 1 d . . .
H6A H 0.1218 0.3922 0.2657 0.093 Uiso 1 1 calc R . .
H6B H 0.0164 0.2728 0.2504 0.093 Uiso 1 1 calc R . .
H6C H 0.1200 0.2933 0.1975 0.093 Uiso 1 1 calc R . .
C7 C 0.3376(10) 0.5830(9) 0.3723(5) 0.046(2) Uani 1 1 d . . .
O3 O 0.2701(8) 0.6077(8) 0.3158(4) 0.081(2) Uani 1 1 d . . .
O4 O 0.4644(6) 0.6135(7) 0.3872(4) 0.0557(17) Uani 1 1 d . . .
C8 C 0.5220(11) 0.6850(11) 0.3317(6) 0.070(3) Uani 1 1 d . . .
H8A H 0.4843 0.6486 0.2843 0.085 Uiso 1 1 calc R . .
H8B H 0.6147 0.6651 0.3385 0.085 Uiso 1 1 calc R . .
C9 C 0.5022(11) 0.8400(10) 0.3330(6) 0.066(3) Uani 1 1 d . . .
H9A H 0.4106 0.8606 0.3233 0.099 Uiso 1 1 calc R . .
H9B H 0.5453 0.8835 0.2962 0.099 Uiso 1 1 calc R . .
H9C H 0.5378 0.8764 0.3801 0.099 Uiso 1 1 calc R . .
C11 C -0.1092(9) 0.1422(9) 0.3835(4) 0.042(2) Uani 1 1 d . . .
H11 H -0.0893 0.0463 0.3836 0.050 Uiso 1 1 calc R . .
C12 C -0.2396(9) 0.1832(11) 0.3740(5) 0.056(3) Uani 1 1 d . . .
H12 H -0.3053 0.1154 0.3682 0.067 Uiso 1 1 calc R . .
C13 C -0.2701(10) 0.3227(11) 0.3733(5) 0.058(3) Uani 1 1 d . . .
H13 H -0.3566 0.3521 0.3657 0.069 Uiso 1 1 calc R . .
C14 C -0.1714(9) 0.4186(10) 0.3839(5) 0.047(2) Uani 1 1 d . . .
H14 H -0.1899 0.5150 0.3840 0.057 Uiso 1 1 calc R . .
C15 C -0.0478(8) 0.3741(8) 0.3942(4) 0.0324(19) Uani 1 1 d . . .
C16 C 0.0634(9) 0.4701(8) 0.4084(4) 0.039(2) Uani 1 1 d . . .
H16 H 0.0495 0.5671 0.4108 0.047 Uiso 1 1 calc R . .
C17 C 0.2881(9) 0.5197(9) 0.4378(4) 0.042(2) Uani 1 1 d . . .
H17A H 0.3590 0.4705 0.4675 0.050 Uiso 1 1 calc R . .
H17B H 0.2593 0.5953 0.4671 0.050 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'
Cl Cl 0.1484 0.1585 '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 C1 82.2(4) . . ?
C2 Mo1 N1 168.6(3) . . ?
C1 Mo1 N1 102.6(3) . . ?
C2 Mo1 C4 102.6(4) . . ?
C1 Mo1 C4 102.7(3) . . ?
N1 Mo1 C4 86.5(3) . . ?
C2 Mo1 N2 100.2(3) . . ?
C1 Mo1 N2 166.6(3) . . ?
N1 Mo1 N2 72.7(2) . . ?
C4 Mo1 N2 89.6(3) . . ?
C2 Mo1 C5 68.9(3) . . ?
C1 Mo1 C5 108.4(3) . . ?
N1 Mo1 C5 118.3(3) . . ?
C4 Mo1 C5 35.7(3) . . ?
N2 Mo1 C5 84.6(3) . . ?
C2 Mo1 C3 108.3(3) . . ?
C1 Mo1 C3 68.7(3) . . ?
N1 Mo1 C3 83.1(3) . . ?
C4 Mo1 C3 36.0(3) . . ?
N2 Mo1 C3 122.1(3) . . ?
C5 Mo1 C3 61.9(3) . . ?
C2 Mo1 Cl1 88.6(2) . . ?
C1 Mo1 Cl1 87.3(2) . . ?
N1 Mo1 Cl1 81.39(17) . . ?
C4 Mo1 Cl1 165.8(2) . . ?
N2 Mo1 Cl1 79.65(16) . . ?
C5 Mo1 Cl1 149.7(2) . . ?
C3 Mo1 Cl1 147.7(3) . . ?
C11 N1 C15 116.0(7) . . ?
C11 N1 Mo1 125.8(6) . . ?
C15 N1 Mo1 118.0(5) . . ?
C16 N2 C17 118.5(7) . . ?
C16 N2 Mo1 115.8(6) . . ?
C17 N2 Mo1 125.3(6) . . ?
O1 C1 Mo1 178.5(9) . . ?
O2 C2 Mo1 178.3(8) . . ?
C4 C3 Mo1 69.0(5) . . ?
C5 C4 C3 115.9(8) . . ?
C5 C4 C6 124.3(9) . . ?
C3 C4 C6 119.9(9) . . ?
C5 C4 Mo1 74.5(5) . . ?
C3 C4 Mo1 75.0(5) . . ?
C6 C4 Mo1 120.2(6) . . ?
C4 C5 Mo1 69.8(5) . . ?
O3 C7 O4 124.9(9) . . ?
O3 C7 C17 123.8(9) . . ?
O4 C7 C17 111.2(8) . . ?
C7 O4 C8 117.2(8) . . ?
O4 C8 C9 112.5(8) . . ?
N1 C11 C12 122.2(8) . . ?
C13 C12 C11 119.5(9) . . ?
C12 C13 C14 118.5(9) . . ?
C15 C14 C13 119.8(9) . . ?
C14 C15 N1 123.9(8) . . ?
C14 C15 C16 123.1(8) . . ?
N1 C15 C16 113.0(7) . . ?
N2 C16 C15 120.4(7) . . ?
N2 C17 C7 112.8(7) . . ?
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 1.970(10) . ?
Mo1 C1 1.991(9) . ?
Mo1 N1 2.221(7) . ?
Mo1 C4 2.242(7) . ?
Mo1 N2 2.243(7) . ?
Mo1 C5 2.301(8) . ?
Mo1 C3 2.319(8) . ?
Mo1 Cl1 2.504(2) . ?
N1 C11 1.333(10) . ?
N1 C15 1.359(10) . ?
N2 C16 1.289(10) . ?
N2 C17 1.456(10) . ?
C1 O1 1.128(10) . ?
C2 O2 1.161(10) . ?
C3 C4 1.411(12) . ?
C4 C5 1.393(13) . ?
C4 C6 1.515(12) . ?
C7 O3 1.192(10) . ?
C7 O4 1.335(11) . ?
C7 C17 1.506(12) . ?
O4 C8 1.431(11) . ?
C8 C9 1.479(13) . ?
C11 C12 1.393(13) . ?
C12 C13 1.354(13) . ?
C13 C14 1.360(13) . ?
C14 C15 1.336(11) . ?
C15 C16 1.460(11) . ?
