#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:40:31 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551678.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_1551678
loop_
_publ_author_name
'MIKURIYA, Masahiro'
'KAIHARA, Noriaki'
'YAMAMOTO, Junya'
'TAKADA, Shohei'
'YOSHIOKA, Daisuke'
'TANAKA, Hidekazu'
'HANDA, Makoto'
_publ_section_title
;
 Synthesis and Crystal Structure of a Chain Complex of Molybdenum(II)
 Acetate and 1,2-Bis(4-pyridyl)ethane Aiming at N2-Adsorption Property
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              31
_journal_paper_doi               10.2116/xraystruct.29.31
_journal_volume                  29
_journal_year                    2013
_chemical_formula_sum            'C20 H24 Mo2 N2 O8'
_chemical_formula_weight         612.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                73.412(3)
_cell_angle_beta                 68.894(2)
_cell_angle_gamma                73.198(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8313(12)
_cell_length_b                   8.5393(13)
_cell_length_c                   9.9498(14)
_cell_measurement_temperature    293(2)
_cell_volume                     581.86(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi 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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0309
_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)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2116
_reflns_number_total             2580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            29_31_1.txt
_cod_data_source_block           moacebp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551678
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
Mo1 Mo -0.11819(3) 0.07476(3) 0.06024(3) 0.03668(10) Uani 1 1 d .
N1 N -0.4315(4) 0.2313(3) 0.2179(3) 0.0485(7) Uani 1 1 d .
O1 O -0.0024(3) 0.0254(3) 0.2343(2) 0.0445(5) Uani 1 1 d .
O2 O -0.2471(3) 0.1330(3) -0.1068(2) 0.0455(5) Uani 1 1 d .
O3 O 0.0003(3) 0.2891(3) -0.0321(2) 0.0444(5) Uani 1 1 d .
O4 O -0.2509(3) -0.1327(3) 0.1612(2) 0.0433(5) Uani 1 1 d .
C1 C 0.1602(4) -0.0648(4) 0.2179(3) 0.0457(8) Uani 1 1 d .
C2 C 0.2565(5) -0.0918(5) 0.3298(4) 0.0670(11) Uani 1 1 d .
H2A H 0.1761 -0.0334 0.4068 0.100 Uiso 1 1 calc R
H2B H 0.3701 -0.0504 0.2841 0.100 Uiso 1 1 calc R
H2C H 0.2855 -0.2091 0.3707 0.100 Uiso 1 1 calc R
C3 C 0.1646(5) 0.2701(4) -0.1215(3) 0.0444(7) Uani 1 1 d .
C4 C 0.2593(5) 0.4152(5) -0.1835(4) 0.0628(10) Uani 1 1 d .
H4A H 0.1781 0.5101 -0.1438 0.094 Uiso 1 1 calc R
H4B H 0.2877 0.4415 -0.2887 0.094 Uiso 1 1 calc R
H4C H 0.3731 0.3872 -0.1579 0.094 Uiso 1 1 calc R
C5 C -0.5683(5) 0.3209(5) 0.1643(4) 0.0678(11) Uani 1 1 d .
H5A H -0.5450 0.3422 0.0630 0.081 Uiso 1 1 calc R
C6 C -0.7441(6) 0.3854(6) 0.2485(5) 0.0842(14) Uani 1 1 d .
H6A H -0.8340 0.4513 0.2037 0.101 Uiso 1 1 calc R
C7 C -0.7857(5) 0.3524(5) 0.3973(4) 0.0658(11) Uani 1 1 d .
C8 C -0.6447(5) 0.2621(5) 0.4536(4) 0.0674(11) Uani 1 1 d .
H8A H -0.6652 0.2389 0.5547 0.081 Uiso 1 1 calc R
C9 C -0.4732(5) 0.2049(5) 0.3633(4) 0.0566(9) Uani 1 1 d .
H9A H -0.3796 0.1437 0.4059 0.068 Uiso 1 1 calc R
C10 C -0.9820(6) 0.4115(5) 0.4990(5) 0.0857(14) Uani 1 1 d .
H10A H -1.0751 0.3925 0.4657 0.103 Uiso 1 1 calc R
H10B H -0.9936 0.3464 0.5981 0.103 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
Mo1 Mo1 O3 92.39(6) 2 .
Mo1 Mo1 O2 91.41(6) 2 .
O3 Mo1 O2 91.54(8) . .
Mo1 Mo1 O1 91.84(6) 2 .
O3 Mo1 O1 88.22(8) . .
O2 Mo1 O1 176.74(8) . .
Mo1 Mo1 O4 90.93(6) 2 .
O3 Mo1 O4 176.67(7) . .
O2 Mo1 O4 88.64(8) . .
O1 Mo1 O4 91.41(8) . .
Mo1 Mo1 N1 173.26(6) 2 .
O3 Mo1 N1 94.22(8) . .
O2 Mo1 N1 87.11(8) . .
O1 Mo1 N1 89.67(8) . .
O4 Mo1 N1 82.46(8) . .
C5 N1 C9 115.1(3) . .
C5 N1 Mo1 123.0(2) . .
C9 N1 Mo1 121.1(2) . .
C1 O1 Mo1 117.1(2) . .
C1 O2 Mo1 117.5(2) 2 .
C3 O3 Mo1 116.8(2) . .
C3 O4 Mo1 117.5(2) 2 .
O1 C1 O2 122.0(3) . 2
O1 C1 C2 119.8(3) . .
O2 C1 C2 118.2(3) 2 .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O4 C3 O3 122.3(3) 2 .
O4 C3 C4 118.7(3) 2 .
O3 C3 C4 119.0(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 124.2(3) . .
N1 C5 H5A 117.9 . .
C6 C5 H5A 117.9 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C8 C7 C6 116.5(3) . .
C8 C7 C10 120.8(4) . .
C6 C7 C10 122.7(4) . .
C7 C8 C9 120.5(3) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
N1 C9 C8 123.9(3) . .
N1 C9 H9A 118.1 . .
C8 C9 H9A 118.1 . .
C10 C10 C7 111.6(4) 2_366 .
C10 C10 H10A 109.3 2_366 .
C7 C10 H10A 109.3 . .
C10 C10 H10B 109.3 2_366 .
C7 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.0984(5) 2
Mo1 O3 2.112(2) .
Mo1 O2 2.115(2) .
Mo1 O1 2.120(2) .
Mo1 O4 2.127(2) .
Mo1 N1 2.607(3) .
N1 C5 1.312(4) .
N1 C9 1.329(4) .
O1 C1 1.263(4) .
O2 C1 1.273(4) 2
O3 C3 1.269(4) .
O4 C3 1.266(4) 2
C1 O2 1.273(4) 2
C1 C2 1.490(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 O4 1.266(4) 2
C3 C4 1.494(4) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.376(5) .
C5 H5A 0.9300 .
C6 C7 1.359(5) .
C6 H6A 0.9300 .
C7 C8 1.354(5) .
C7 C10 1.538(5) .
C8 C9 1.361(4) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C10 1.460(8) 2_366
C10 H10A 0.9700 .
C10 H10B 0.9700 .
