#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/16/1551675.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_1551675
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 with 1,2-Bis(4-pyridyl)ethylene Having an N2-Adsorption Property
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              41
_journal_paper_doi               10.2116/xraystruct.30.41
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C40 H30 Mo2 N2 O8'
_chemical_formula_weight         858.54
_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                114.438(2)
_cell_angle_beta                 90.934(2)
_cell_angle_gamma                108.726(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2328(10)
_cell_length_b                   10.5428(13)
_cell_length_c                   12.0915(16)
_cell_measurement_temperature    293(2)
_cell_volume                     891.3(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.889
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0415
_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)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3208
_reflns_number_total             3904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            30_41_1.txt
_cod_data_source_block           mobzbpe
_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        891.26(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551675
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 0.05535(4) -0.07376(3) -0.06026(3) 0.03992(11) Uani 1 1 d .
N1 N 0.1996(4) -0.2279(3) -0.2296(3) 0.0533(8) Uani 1 1 d .
O1 O -0.1736(3) -0.2595(2) -0.1044(2) 0.0450(6) Uani 1 1 d .
O2 O 0.2929(3) 0.1049(2) -0.0213(2) 0.0449(5) Uani 1 1 d .
O3 O 0.1526(3) -0.1104(2) 0.0818(2) 0.0453(6) Uani 1 1 d .
O4 O -0.0395(3) -0.0472(2) -0.2102(2) 0.0466(6) Uani 1 1 d .
C1 C -0.4682(4) -0.3608(4) -0.0859(3) 0.0451(8) Uani 1 1 d .
C2 C -0.6191(5) -0.3374(4) -0.0493(4) 0.0555(9) Uani 1 1 d .
H2A H -0.6158 -0.2403 -0.0042 0.067 Uiso 1 1 calc R
C3 C -0.7721(6) -0.4540(5) -0.0781(4) 0.0757(13) Uani 1 1 d .
H3A H -0.8725 -0.4364 -0.0538 0.091 Uiso 1 1 calc R
C4 C -0.7774(6) -0.5975(6) -0.1432(5) 0.0883(16) Uani 1 1 d .
H4A H -0.8815 -0.6774 -0.1626 0.106 Uiso 1 1 calc R
C5 C -0.6299(7) -0.6233(5) -0.1796(4) 0.0818(14) Uani 1 1 d .
H5A H -0.6339 -0.7208 -0.2232 0.098 Uiso 1 1 calc R
C6 C -0.4763(5) -0.5062(4) -0.1521(4) 0.0630(11) Uani 1 1 d .
H6A H -0.3770 -0.5246 -0.1781 0.076 Uiso 1 1 calc R
C7 C -0.3033(4) -0.2347(4) -0.0546(3) 0.0424(8) Uani 1 1 d .
C8 C 0.1852(4) -0.0643(4) 0.2920(3) 0.0470(8) Uani 1 1 d .
C9 C 0.2504(5) -0.1760(4) 0.2717(4) 0.0621(10) Uani 1 1 d .
H9A H 0.2623 -0.2344 0.1922 0.075 Uiso 1 1 calc R
C10 C 0.2977(6) -0.2016(6) 0.3675(4) 0.0814(14) Uani 1 1 d .
H10A H 0.3409 -0.2775 0.3524 0.098 Uiso 1 1 calc R
C11 C 0.2820(6) -0.1172(7) 0.4843(5) 0.0900(16) Uani 1 1 d .
H11A H 0.3126 -0.1364 0.5485 0.108 Uiso 1 1 calc R
C12 C 0.2214(6) -0.0041(6) 0.5071(4) 0.0863(15) Uani 1 1 d .
H12A H 0.2133 0.0553 0.5873 0.104 Uiso 1 1 calc R
C13 C 0.1723(5) 0.0221(5) 0.4120(4) 0.0640(11) Uani 1 1 d .
H13A H 0.1299 0.0987 0.4282 0.077 Uiso 1 1 calc R
C14 C 0.1228(4) -0.0415(4) 0.1892(3) 0.0455(8) Uani 1 1 d .
C15 C 0.1080(5) -0.3685(5) -0.3043(4) 0.0677(12) Uani 1 1 d .
H15A H -0.0092 -0.4055 -0.2998 0.081 Uiso 1 1 calc R
C16 C 0.1758(5) -0.4639(5) -0.3888(4) 0.0671(11) Uani 1 1 d .
H16A H 0.1044 -0.5621 -0.4393 0.081 Uiso 1 1 calc R
C17 C 0.3480(5) -0.4150(4) -0.3990(3) 0.0502(9) Uani 1 1 d .
C18 C 0.4453(5) -0.2673(4) -0.3196(3) 0.0541(9) Uani 1 1 d .
H18A H 0.5630 -0.2275 -0.3216 0.065 Uiso 1 1 calc R
C19 C 0.3670(5) -0.1803(4) -0.2380(3) 0.0540(9) Uani 1 1 d .
H19A H 0.4353 -0.0820 -0.1852 0.065 Uiso 1 1 calc R
C20 C 0.4215(5) -0.5146(4) -0.4891(4) 0.0594(10) Uani 1 1 d .
H20A H 0.3448 -0.6117 -0.5370 0.071 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
O1 Mo1 O3 90.43(9) . .
O1 Mo1 Mo1 92.28(6) . 2
O3 Mo1 Mo1 92.64(6) . 2
O1 Mo1 O2 176.79(8) . .
O3 Mo1 O2 88.97(9) . .
Mo1 Mo1 O2 90.90(6) 2 .
O1 Mo1 O4 88.72(9) . .
O3 Mo1 O4 176.83(8) . .
Mo1 Mo1 O4 90.45(6) 2 .
O2 Mo1 O4 91.71(9) . .
O1 Mo1 N1 92.83(9) . .
O3 Mo1 N1 95.79(9) . .
Mo1 Mo1 N1 170.11(7) 2 .
O2 Mo1 N1 84.09(9) . .
O4 Mo1 N1 81.20(8) . .
C15 N1 C19 116.1(3) . .
C15 N1 Mo1 119.0(3) . .
C19 N1 Mo1 124.4(2) . .
C7 O1 Mo1 117.0(2) . .
C7 O2 Mo1 117.9(2) 2 .
C14 O3 Mo1 117.0(2) . .
C14 O4 Mo1 118.4(2) 2 .
C6 C1 C2 118.3(3) . .
C6 C1 C7 120.6(3) . .
C2 C1 C7 121.1(3) . .
C3 C2 C1 121.2(4) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 119.7(4) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 120.3(4) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C5 C6 C1 120.4(4) . .
C5 C6 H6A 119.8 . .
C1 C6 H6A 119.8 . .
O2 C7 O1 121.9(3) 2 .
O2 C7 C1 119.2(3) 2 .
O1 C7 C1 118.9(3) . .
C9 C8 C13 118.0(4) . .
C9 C8 C14 121.4(3) . .
C13 C8 C14 120.5(3) . .
C10 C9 C8 120.6(4) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C11 C10 C9 120.6(5) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 119.8(5) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C8 120.7(4) . .
C12 C13 H13A 119.7 . .
C8 C13 H13A 119.7 . .
O3 C14 O4 121.5(3) . 2
O3 C14 C8 119.5(3) . .
O4 C14 C8 119.0(3) 2 .
N1 C15 C16 123.8(4) . .
N1 C15 H15A 118.1 . .
C16 C15 H15A 118.1 . .
C17 C16 C15 120.4(4) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C16 C17 C18 116.0(3) . .
C16 C17 C20 121.0(3) . .
C18 C17 C20 123.0(3) . .
C19 C18 C17 119.7(4) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
N1 C19 C18 124.0(4) . .
N1 C19 H19A 118.0 . .
C18 C19 H19A 118.0 . .
C20 C20 C17 128.5(5) 2_644 .
C20 C20 H20A 115.8 2_644 .
C17 C20 H20A 115.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.099(2) .
Mo1 O3 2.108(2) .
Mo1 Mo1 2.1098(5) 2
Mo1 O2 2.113(2) .
Mo1 O4 2.119(2) .
Mo1 N1 2.610(3) .
N1 C15 1.317(5) .
N1 C19 1.328(5) .
O1 C7 1.281(4) .
O2 C7 1.267(4) 2
O3 C14 1.272(4) .
O4 C14 1.277(4) 2
C1 C6 1.382(5) .
C1 C2 1.388(5) .
C1 C7 1.471(5) .
C2 C3 1.362(5) .
C2 H2A 0.9300 .
C3 C4 1.371(6) .
C3 H3A 0.9300 .
C4 C5 1.369(7) .
C4 H4A 0.9300 .
C5 C6 1.371(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O2 1.267(4) 2
C8 C9 1.380(5) .
C8 C13 1.385(5) .
C8 C14 1.475(5) .
C9 C10 1.371(5) .
C9 H9A 0.9300 .
C10 C11 1.357(6) .
C10 H10A 0.9300 .
C11 C12 1.364(6) .
C11 H11A 0.9300 .
C12 C13 1.372(6) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O4 1.277(4) 2
C15 C16 1.377(5) .
C15 H15A 0.9300 .
C16 C17 1.371(5) .
C16 H16A 0.9300 .
C17 C18 1.387(5) .
C17 C20 1.463(5) .
C18 C19 1.372(4) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C20 1.287(7) 2_644
C20 H20A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302999
