#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:34:52 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551661.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_1551661
loop_
_publ_author_name
'MIKURIYA, Masahiro'
'KAIHARA, Noriaki'
'ONO, Takashi'
'TANAKA, Yusuke'
'YOSHIOKA, Daisuke'
'TANAKA, Hidekazu'
'HANDA, Makoto'
_publ_section_title
;
 Synthesis and Crystal Structure of a Chain Complex of Molybdenum(II)
 Benzoate and 1,2-Bis(4-pyridyl)ethane with an N2-Adsorption Property
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              39
_journal_paper_doi               10.2116/xraystruct.30.39
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C40 H32 Mo2 N2 O8'
_chemical_formula_weight         860.56
_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                114.583(4)
_cell_angle_beta                 90.398(4)
_cell_angle_gamma                108.768(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2457(17)
_cell_length_b                   10.506(2)
_cell_length_c                   12.142(3)
_cell_measurement_temperature    293(2)
_cell_volume                     893.5(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.874
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8330
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0362
_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                3152
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            30_39_1.txt
_cod_data_source_block           mobzabp
_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_cell_volume        893.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551661
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
_atom_site_disorder_group
Mo1 Mo 0.05555(3) -0.07411(3) -0.06036(2) 0.03916(9) Uani 1 1 d . .
N1 N 0.2002(3) -0.2255(3) -0.2322(2) 0.0513(7) Uani 1 1 d . .
O1 O -0.1724(2) -0.2599(2) -0.10409(17) 0.0432(5) Uani 1 1 d . .
O2 O 0.2920(2) 0.1047(2) -0.02163(17) 0.0433(5) Uani 1 1 d . .
O3 O 0.1508(2) -0.1128(2) 0.08030(17) 0.0430(5) Uani 1 1 d . .
O4 O -0.0372(2) -0.0457(2) -0.20885(17) 0.0443(5) Uani 1 1 d . .
C1 C -0.4672(4) -0.3615(3) -0.0853(3) 0.0439(7) Uani 1 1 d . .
C2 C -0.4727(4) -0.5072(4) -0.1484(3) 0.0560(8) Uani 1 1 d . .
H2A H -0.3722 -0.5256 -0.1715 0.067 Uiso 1 1 calc R .
C3 C -0.6267(5) -0.6247(4) -0.1771(4) 0.0752(11) Uani 1 1 d . .
H3A H -0.6305 -0.7227 -0.2196 0.090 Uiso 1 1 calc R .
C4 C -0.7756(5) -0.5972(5) -0.1429(4) 0.0806(12) Uani 1 1 d . .
H4A H -0.8798 -0.6770 -0.1622 0.097 Uiso 1 1 calc R .
C5 C -0.7710(4) -0.4535(5) -0.0806(3) 0.0689(10) Uani 1 1 d . .
H5A H -0.8722 -0.4357 -0.0586 0.083 Uiso 1 1 calc R .
C6 C -0.6180(4) -0.3359(4) -0.0506(3) 0.0513(8) Uani 1 1 d . .
H6A H -0.6149 -0.2382 -0.0067 0.062 Uiso 1 1 calc R .
C7 C -0.3018(4) -0.2350(3) -0.0536(3) 0.0426(7) Uani 1 1 d . .
C8 C 0.1827(3) -0.0651(4) 0.2900(3) 0.0466(7) Uani 1 1 d . .
C9 C 0.1701(4) 0.0232(4) 0.4090(3) 0.0648(10) Uani 1 1 d . .
H9A H 0.1269 0.0997 0.4249 0.078 Uiso 1 1 calc R .
C10 C 0.2213(5) -0.0016(6) 0.5040(4) 0.0888(14) Uani 1 1 d . .
H10A H 0.2142 0.0593 0.5841 0.107 Uiso 1 1 calc R .
C11 C 0.2820(5) -0.1143(6) 0.4820(4) 0.0928(15) Uani 1 1 d . .
H11A H 0.3133 -0.1321 0.5465 0.111 Uiso 1 1 calc R .
C12 C 0.2970(5) -0.2008(5) 0.3658(4) 0.0831(13) Uani 1 1 d . .
H12A H 0.3412 -0.2764 0.3513 0.100 Uiso 1 1 calc R .
C13 C 0.2479(4) -0.1781(4) 0.2695(3) 0.0623(9) Uani 1 1 d . .
H13A H 0.2582 -0.2385 0.1902 0.075 Uiso 1 1 calc R .
C14 C 0.1206(3) -0.0425(3) 0.1873(3) 0.0433(7) Uani 1 1 d . .
C15 C 0.3686(4) -0.1747(4) -0.2363(3) 0.0534(8) Uani 1 1 d . .
H15A H 0.4330 -0.0747 -0.1852 0.064 Uiso 1 1 calc R .
C16 C 0.4527(5) -0.2623(4) -0.3119(3) 0.0692(11) Uani 1 1 d . .
H16A H 0.5709 -0.2210 -0.3117 0.083 Uiso 1 1 calc R .
C17 C 0.3623(5) -0.4104(4) -0.3875(4) 0.0808(13) Uani 1 1 d . .
C18 C 0.1884(5) -0.4629(4) -0.3852(3) 0.0810(12) Uani 1 1 d . .
H18A H 0.1205 -0.5620 -0.4362 0.097 Uiso 1 1 calc R .
C19 C 0.1155(4) -0.3672(4) -0.3065(3) 0.0691(10) Uani 1 1 d . .
H19A H -0.0029 -0.4056 -0.3058 0.083 Uiso 1 1 calc R .
C20A C 0.471(2) -0.5127(10) -0.4469(13) 0.067(4) Uani 0.62(3) 1 d P 1
H20A H 0.5710 -0.4863 -0.3881 0.080 Uiso 0.62(3) 1 calc PR 1
H20B H 0.4010 -0.6172 -0.4731 0.080 Uiso 0.62(3) 1 calc PR 1
C20B C 0.587(2) -0.489(2) -0.492(2) 0.089(7) Uani 0.38(3) 1 d P 2
H20C H 0.6121 -0.5140 -0.4266 0.107 Uiso 0.38(3) 1 calc PR 2
H20D H 0.6552 -0.3850 -0.4676 0.107 Uiso 0.38(3) 1 calc PR 2
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
O1 Mo1 O2 176.83(7) . .
O1 Mo1 Mo1 92.32(5) . 2
O2 Mo1 Mo1 90.80(5) . 2
O1 Mo1 O3 90.27(7) . .
O2 Mo1 O3 89.09(7) . .
Mo1 Mo1 O3 92.82(5) 2 .
O1 Mo1 O4 88.86(7) . .
O2 Mo1 O4 91.62(7) . .
Mo1 Mo1 O4 90.31(5) 2 .
O3 Mo1 O4 176.78(7) . .
O1 Mo1 N1 93.27(8) . .
O2 Mo1 N1 83.73(8) . .
Mo1 Mo1 N1 168.89(6) 2 .
O3 Mo1 N1 96.75(7) . .
O4 Mo1 N1 80.22(7) . .
C19 N1 C15 115.7(3) . .
C19 N1 Mo1 120.5(2) . .
C15 N1 Mo1 122.7(2) . .
C7 O1 Mo1 117.01(18) . .
C7 O2 Mo1 118.09(17) 2 .
C14 O3 Mo1 116.35(18) . .
C14 O4 Mo1 118.38(18) 2 .
C2 C1 C6 119.3(3) . .
C2 C1 C7 120.2(3) . .
C6 C1 C7 120.5(3) . .
C3 C2 C1 120.0(3) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.2(3) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C1 120.2(3) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
O2 C7 O1 121.8(3) 2 .
O2 C7 C1 119.3(2) 2 .
O1 C7 C1 118.9(3) . .
C9 C8 C13 118.4(3) . .
C9 C8 C14 120.1(3) . .
C13 C8 C14 121.4(3) . .
C10 C9 C8 120.2(4) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C11 C10 C9 120.6(4) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C12 C11 C10 119.9(4) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 120.7(4) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C12 C13 C8 120.2(3) . .
C12 C13 H13A 119.9 . .
C8 C13 H13A 119.9 . .
O4 C14 O3 122.1(3) 2 .
O4 C14 C8 118.7(3) 2 .
O3 C14 C8 119.2(3) . .
N1 C15 C16 123.4(3) . .
N1 C15 H15A 118.3 . .
C16 C15 H15A 118.3 . .
C17 C16 C15 119.9(3) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C18 C17 C16 117.0(3) . .
C18 C17 C20B 112.4(7) . 2_644
C16 C17 C20B 126.5(8) . 2_644
C18 C17 C20A 124.4(6) . .
C16 C17 C20A 117.1(7) . .
C20B C17 C20A 33.1(7) 2_644 .
C17 C18 C19 119.0(4) . .
C17 C18 H18A 120.5 . .
C19 C18 H18A 120.5 . .
N1 C19 C18 124.9(3) . .
N1 C19 H19A 117.6 . .
C18 C19 H19A 117.6 . .
C20A C20A C17 106.7(12) 2_644 .
C20A C20A H20A 110.4 2_644 .
C17 C20A H20A 110.4 . .
C20A C20A H20B 110.4 2_644 .
C17 C20A H20B 110.4 . .
H20A C20A H20B 108.6 . .
C20B C20B C17 111(2) 2_644 2_644
C20B C20B H20C 109.4 2_644 .
C17 C20B H20C 109.4 2_644 .
C20B C20B H20D 109.4 2_644 .
C17 C20B H20D 109.4 2_644 .
H20C C20B H20D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.0943(19) .
Mo1 O2 2.1087(18) .
Mo1 Mo1 2.1095(5) 2
Mo1 O3 2.1129(19) .
Mo1 O4 2.1211(19) .
Mo1 N1 2.608(2) .
N1 C19 1.313(4) .
N1 C15 1.327(4) .
O1 C7 1.280(3) .
O2 C7 1.266(3) 2
O3 C14 1.273(3) .
O4 C14 1.270(3) 2
C1 C2 1.382(4) .
C1 C6 1.387(4) .
C1 C7 1.475(4) .
C2 C3 1.373(4) .
C2 H2A 0.9300 .
C3 C4 1.378(5) .
C3 H3A 0.9300 .
C4 C5 1.366(5) .
C4 H4A 0.9300 .
C5 C6 1.367(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O2 1.266(3) 2
C8 C9 1.382(4) .
C8 C13 1.388(4) .
C8 C14 1.480(4) .
C9 C10 1.375(5) .
C9 H9A 0.9300 .
C10 C11 1.358(6) .
C10 H10A 0.9300 .
C11 C12 1.357(5) .
C11 H11A 0.9300 .
C12 C13 1.370(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O4 1.270(3) 2
C15 C16 1.373(4) .
C15 H15A 0.9300 .
C16 C17 1.369(5) .
C16 H16A 0.9300 .
C17 C18 1.366(5) .
C17 C20B 1.562(17) 2_644
C17 C20A 1.573(10) .
C18 C19 1.372(4) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20A C20A 1.47(2) 2_644
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C20B C20B 1.37(4) 2_644
C20B C17 1.562(17) 2_644
C20B H20C 0.9700 .
C20B H20D 0.9700 .
