#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:40:22 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551677.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_1551677
loop_
_publ_author_name
'MIKURIYA, Masahiro'
'TAKADA, Shohei'
'YOSHIOKA, Daisuke'
'TANAKA, Hidekazu'
'HANDA, Makoto'
_publ_section_title
;
 Synthesis and Crystal Structure of a Chain Complex of Molybdenum(II)
 Acetate and trans-1,2-Bis(4-pyridyl)ethylene in Relation to the
 N2-Adsorption Property
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              33
_journal_paper_doi               10.2116/xraystruct.29.33
_journal_volume                  29
_journal_year                    2013
_chemical_formula_sum            'C20 H22 Mo2 N2 O8'
_chemical_formula_weight         610.28
_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                99.026(3)
_cell_angle_beta                 112.749(3)
_cell_angle_gamma                103.210(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6144(15)
_cell_length_b                   8.4800(16)
_cell_length_c                   9.7140(19)
_cell_measurement_temperature    90(2)
_cell_volume                     541.72(18)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.879
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.853
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0336
_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2110
_reflns_number_total             2324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            29_33_1.txt
_cod_data_source_block           most135
_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               1551677
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 0.05882(4) 0.56618(3) 0.43632(3) 0.01328(12) Uani 1 1 d .
N1 N 0.2382(4) 0.7038(3) 0.2859(3) 0.0174(5) Uani 1 1 d .
O1 O 0.0992(3) 0.3463(3) 0.3319(2) 0.0165(4) Uani 1 1 d .
O2 O 0.0243(3) 0.7917(3) 0.5321(3) 0.0168(4) Uani 1 1 d .
O3 O -0.2288(3) 0.5086(3) 0.2507(3) 0.0166(5) Uani 1 1 d .
O4 O 0.3547(3) 0.6338(3) 0.6165(3) 0.0165(4) Uani 1 1 d .
C1 C 0.0742(5) 0.0557(4) 0.2971(4) 0.0222(7) Uani 1 1 d .
H1A H 0.0308 -0.0356 0.3391 0.033 Uiso 1 1 calc R
H1B H 0.2155 0.0750 0.3190 0.033 Uiso 1 1 calc R
H1C H -0.0083 0.0245 0.1847 0.033 Uiso 1 1 calc R
C2 C 0.0508(5) 0.2134(4) 0.3714(4) 0.0178(6) Uani 1 1 d .
C3 C 0.3769(5) 0.5757(4) 0.7336(4) 0.0177(6) Uani 1 1 d .
C4 C 0.5862(5) 0.6123(5) 0.8574(4) 0.0222(7) Uani 1 1 d .
H4A H 0.5806 0.5606 0.9396 0.033 Uiso 1 1 calc R
H4B H 0.6500 0.7344 0.9011 0.033 Uiso 1 1 calc R
H4C H 0.6646 0.5659 0.8121 0.033 Uiso 1 1 calc R
C5 C 0.1374(5) 0.6998(4) 0.1376(4) 0.0224(7) Uani 1 1 d .
H5A H 0.0003 0.6322 0.0834 0.027 Uiso 1 1 calc R
C6 C 0.5261(6) 0.8932(5) 0.2887(5) 0.0324(9) Uani 1 1 d .
H6A H 0.6630 0.9606 0.3458 0.039 Uiso 1 1 calc R
C7 C 0.4192(6) 0.8901(5) 0.1360(5) 0.0297(8) Uani 1 1 d .
C8 C 0.2215(7) 0.7886(5) 0.0586(4) 0.0319(9) Uani 1 1 d .
H8A H 0.1443 0.7800 -0.0476 0.038 Uiso 1 1 calc R
C9 C 0.4318(5) 0.7977(5) 0.3569(4) 0.0246(7) Uani 1 1 d .
H9A H 0.5086 0.7984 0.4609 0.030 Uiso 1 1 calc R
C10 C 0.5320(7) 1.0039(5) 0.0735(5) 0.0335(9) Uani 1 1 d .
H10A H 0.6565 1.0859 0.1448 0.040 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 O2 92.53(6) 2_566 .
Mo1 Mo1 O3 92.36(6) 2_566 .
O2 Mo1 O3 88.60(9) . .
Mo1 Mo1 O1 90.71(6) 2_566 .
O2 Mo1 O1 176.75(7) . .
O3 Mo1 O1 91.05(8) . .
Mo1 Mo1 O4 90.97(6) 2_566 .
O2 Mo1 O4 90.75(9) . .
O3 Mo1 O4 176.63(7) . .
O1 Mo1 O4 89.42(9) . .
Mo1 Mo1 N1 171.81(6) 2_566 .
O2 Mo1 N1 94.04(9) . .
O3 Mo1 N1 92.68(8) . .
O1 Mo1 N1 82.74(8) . .
O4 Mo1 N1 84.07(8) . .
C5 N1 C9 116.3(3) . .
C5 N1 Mo1 121.7(2) . .
C9 N1 Mo1 121.7(2) . .
C2 O1 Mo1 118.0(2) . .
C2 O2 Mo1 116.8(2) 2_566 .
C3 O3 Mo1 116.9(2) 2_566 .
C3 O4 Mo1 117.4(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 O2 121.9(3) . 2_566
O1 C2 C1 119.0(3) . .
O2 C2 C1 119.0(3) 2_566 .
O3 C3 O4 122.2(3) 2_566 .
O3 C3 C4 119.5(3) 2_566 .
O4 C3 C4 118.3(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 C8 123.6(3) . .
N1 C5 H5A 118.2 . .
C8 C5 H5A 118.2 . .
C9 C6 C7 119.1(4) . .
C9 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C8 C7 C6 117.9(3) . .
C8 C7 C10 126.8(4) . .
C6 C7 C10 115.3(4) . .
C7 C8 C5 119.1(3) . .
C7 C8 H8A 120.5 . .
C5 C8 H8A 120.5 . .
N1 C9 C6 124.0(3) . .
N1 C9 H9A 118.0 . .
C6 C9 H9A 118.0 . .
C10 C10 C7 123.4(5) 2_675 .
C10 C10 H10A 118.3 2_675 .
C7 C10 H10A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.1038(5) 2_566
Mo1 O2 2.110(2) .
Mo1 O3 2.114(2) .
Mo1 O1 2.124(2) .
Mo1 O4 2.124(2) .
Mo1 N1 2.591(3) .
N1 C5 1.335(4) .
N1 C9 1.337(4) .
O1 C2 1.268(4) .
O2 C2 1.274(4) 2_566
O3 C3 1.267(4) 2_566
O4 C3 1.277(4) .
C1 C2 1.499(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O2 1.274(4) 2_566
C3 O3 1.267(4) 2_566
C3 C4 1.503(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8 1.381(5) .
C5 H5A 0.9500 .
C6 C9 1.371(5) .
C6 C7 1.381(6) .
C6 H6A 0.9500 .
C7 C8 1.379(6) .
C7 C10 1.498(6) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C10 1.304(8) 2_675
C10 H10A 0.9500 .
