#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022057.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_7022057
loop_
_publ_author_name
'Chen, Quan-Liang'
'Chen, Hong-Bin'
'Cao, Ze-Xing'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Synthesis, spectral, and structural characterizations of imidazole
 oxalato molybdenum(IV/V/VI) complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1627
_journal_page_last               1636
_journal_paper_doi               10.1039/c2dt31566a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H28 Mo8 N12 O26'
_chemical_formula_weight         1596.04
_space_group_IT_number           2
_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                106.644(4)
_cell_angle_beta                 103.017(3)
_cell_angle_gamma                109.367(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3045(3)
_cell_length_b                   10.5573(5)
_cell_length_c                   12.4212(4)
_cell_measurement_temperature    446(2)
_cell_volume                     1031.34(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12699
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.141
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0492
_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)+(0.0300P)²+11.8816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3859
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31566a.txt
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1031.34(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022057
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 0.69156(7) 0.20596(6) 0.18834(5) 0.01299(14) Uani 1 1 d .
Mo2 Mo 0.93139(7) 0.19822(6) 0.47906(5) 0.01257(14) Uani 1 1 d .
Mo3 Mo 1.11240(6) 0.44616(6) 0.75407(5) 0.01205(13) Uani 1 1 d .
Mo4 Mo 0.79719(6) 0.45228(6) 0.47400(5) 0.01024(13) Uani 1 1 d .
O1 O 0.7048(5) 0.4245(5) 0.3119(4) 0.0141(8) Uani 1 1 d U
O6 O 0.7753(6) 0.1064(6) 0.5187(4) 0.0206(10) Uani 1 1 d U
O2 O 0.9698(5) 0.4326(5) 0.5765(4) 0.0120(8) Uani 1 1 d U
O12 O 0.6333(5) 0.3733(5) 0.5095(4) 0.0186(10) Uani 1 1 d U
O9 O 0.9419(5) 0.3665(5) 0.7852(4) 0.0172(10) Uani 1 1 d U
O10 O 1.1200(5) 0.6420(5) 0.8074(4) 0.0145(9) Uani 1 1 d U
O11 O 1.2709(6) 0.4672(5) 0.8669(4) 0.0187(10) Uani 1 1 d U
O3 O 0.5509(6) 0.1988(6) 0.0686(4) 0.0210(10) Uani 1 1 d U
O7 O 1.1021(5) 0.2770(5) 0.6321(4) 0.0149(9) Uani 1 1 d U
O13 O 0.8028(5) 0.2507(5) 0.3690(4) 0.0142(9) Uani 1 1 d U
O5 O 0.8544(5) 0.6383(5) 0.5501(4) 0.0140(9) Uani 1 1 d U
O8 O 0.9685(6) 0.0659(6) 0.3912(5) 0.0232(11) Uani 1 1 d U
O4 O 0.7330(6) 0.0603(6) 0.1353(5) 0.0239(11) Uani 1 1 d U
N1 N 0.4725(7) 0.0997(7) 0.2283(5) 0.0174(10) Uani 1 1 d U
N2 N 0.3071(7) 0.0118(7) 0.3147(5) 0.0214(12) Uani 1 1 d U
H2A H 0.2732 -0.0134 0.3676 0.026 Uiso 1 1 calc R
C1 C 0.4606(8) 0.0725(8) 0.3241(6) 0.0189(12) Uani 1 1 d U
H1A H 0.5491 0.0935 0.3898 0.023 Uiso 1 1 calc R
C2 C 0.3146(8) 0.0492(8) 0.1526(7) 0.0212(13) Uani 1 1 d U
H2B H 0.2845 0.0517 0.0769 0.025 Uiso 1 1 calc R
C3 C 0.2106(9) -0.0042(9) 0.2052(7) 0.0252(14) Uani 1 1 d U
H3A H 0.0974 -0.0437 0.1741 0.030 Uiso 1 1 calc R
C6 C 0.4019(7) 0.3913(7) 0.2000(6) 0.0103(11) Uani 1 1 d U
H6A H 0.5082 0.4066 0.2375 0.012 Uiso 1 1 calc R
N5 N 1.3595(8) 0.2172(7) 0.7108(6) 0.0284(13) Uani 1 1 d U
H5A H 1.2592 0.1988 0.6776 0.034 Uiso 1 1 calc R
C4 C 0.1502(7) 0.3485(8) 0.1643(6) 0.0148(12) Uani 1 1 d U
H4A H 0.0493 0.3285 0.1730 0.018 Uiso 1 1 calc R
C9 C 1.6093(8) 0.2751(8) 0.7398(7) 0.0217(14) Uani 1 1 d U
H9A H 1.7088 0.3039 0.7286 0.026 Uiso 1 1 calc R
N3 N 0.1847(8) 0.3651(8) 0.0673(6) 0.0331(15) Uani 1 1 d U
H3B H 0.1181 0.3595 0.0037 0.040 Uiso 1 1 calc R
C5 C 0.3421(8) 0.3919(8) 0.0890(6) 0.0189(13) Uani 1 1 d U
H5B H 0.3996 0.4078 0.0382 0.023 Uiso 1 1 calc R
N4 N 0.2852(8) 0.3656(8) 0.2455(6) 0.0302(13) Uani 1 1 d U
H4B H 0.2941 0.3608 0.3145 0.036 Uiso 1 1 calc R
C7 C 1.4749(10) 0.2560(9) 0.6687(8) 0.0291(15) Uani 1 1 d U
H7A H 1.4613 0.2681 0.5964 0.035 Uiso 1 1 calc R
C8 C 1.4274(10) 0.2111(9) 0.8185(8) 0.0305(15) Uani 1 1 d U
H8A H 1.3742 0.1868 0.8696 0.037 Uiso 1 1 calc R
N6 N 1.5822(10) 0.2462(9) 0.8348(8) 0.052(2) Uani 1 1 d U
H6C H 1.6536 0.2502 0.8949 0.062 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
O4 Mo1 O3 106.0(3) . .
O4 Mo1 O10 99.8(2) . 2_766
O3 Mo1 O10 98.2(2) . 2_766
O4 Mo1 O13 94.9(2) . .
O3 Mo1 O13 155.2(2) . .
O10 Mo1 O13 91.02(18) 2_766 .
O4 Mo1 N1 99.5(2) . .
O3 Mo1 N1 82.8(2) . .
O10 Mo1 N1 159.5(2) 2_766 .
O13 Mo1 N1 80.70(19) . .
O4 Mo1 O1 162.2(2) . .
O3 Mo1 O1 91.5(2) . .
O10 Mo1 O1 73.80(17) 2_766 .
O13 Mo1 O1 68.94(16) . .
N1 Mo1 O1 85.71(19) . .
O8 Mo2 O6 104.9(2) . .
O8 Mo2 O7 103.9(2) . .
O6 Mo2 O7 97.1(2) . .
O8 Mo2 O13 105.4(2) . .
O6 Mo2 O13 96.3(2) . .
O7 Mo2 O13 143.2(2) . .
O8 Mo2 O2 155.3(2) . .
O6 Mo2 O2 99.9(2) . .
O7 Mo2 O2 72.70(17) . .
O13 Mo2 O2 71.30(17) . .
O8 Mo2 O5 85.5(2) . 2_766
O6 Mo2 O5 169.5(2) . 2_766
O7 Mo2 O5 78.73(18) . 2_766
O13 Mo2 O5 81.97(17) . 2_766
O2 Mo2 O5 69.78(15) . 2_766
O11 Mo3 O9 105.4(2) . .
O11 Mo3 O7 97.6(2) . .
O9 Mo3 O7 100.4(2) . .
O11 Mo3 O10 101.2(2) . .
O9 Mo3 O10 95.6(2) . .
O7 Mo3 O10 151.14(19) . .
O11 Mo3 O2 160.04(19) . .
O9 Mo3 O2 93.90(19) . .
O7 Mo3 O2 73.38(17) . .
O10 Mo3 O2 81.73(18) . .
O11 Mo3 O1 88.4(2) . 2_766
O9 Mo3 O1 164.55(19) . 2_766
O7 Mo3 O1 84.41(18) . 2_766
O10 Mo3 O1 74.46(17) . 2_766
O2 Mo3 O1 73.25(16) . 2_766
O12 Mo4 O5 102.5(2) . .
O12 Mo4 O1 103.8(2) . .
O5 Mo4 O1 102.0(2) . .
O12 Mo4 O2 103.6(2) . .
O5 Mo4 O2 98.8(2) . .
O1 Mo4 O2 140.82(19) . .
O12 Mo4 O13 96.8(2) . .
O5 Mo4 O13 160.54(18) . .
O1 Mo4 O13 75.47(18) . .
O2 Mo4 O13 73.96(18) . .
O12 Mo4 O2 179.3(2) . 2_766
O5 Mo4 O2 76.90(18) . 2_766
O1 Mo4 O2 76.01(17) . 2_766
O2 Mo4 O2 76.89(18) . 2_766
O13 Mo4 O2 83.82(16) . 2_766
Mo4 O1 Mo3 112.9(2) . 2_766
Mo4 O1 Mo1 108.4(2) . .
Mo3 O1 Mo1 91.30(16) 2_766 .
Mo4 O2 Mo3 152.6(2) . .
Mo4 O2 Mo2 103.99(19) . .
Mo3 O2 Mo2 92.70(16) . .
Mo4 O2 Mo4 103.11(18) . 2_766
Mo3 O2 Mo4 96.38(15) . 2_766
Mo2 O2 Mo4 96.04(15) . 2_766
Mo1 O10 Mo3 115.9(2) 2_766 .
Mo2 O7 Mo3 116.0(2) . .
Mo2 O13 Mo1 144.7(2) . .
Mo2 O13 Mo4 107.6(2) . .
Mo1 O13 Mo4 107.06(19) . .
Mo4 O5 Mo2 117.1(2) . 2_766
C1 N1 C2 105.5(6) . .
C1 N1 Mo1 130.1(5) . .
C2 N1 Mo1 124.4(5) . .
C1 N2 C3 108.0(6) . .
C1 N2 H2A 126.0 . .
C3 N2 H2A 126.0 . .
N2 C1 N1 111.3(6) . .
N2 C1 H1A 124.4 . .
N1 C1 H1A 124.4 . .
C3 C2 N1 109.6(7) . .
C3 C2 H2B 125.2 . .
N1 C2 H2B 125.2 . .
C2 C3 N2 105.5(6) . .
C2 C3 H3A 127.2 . .
N2 C3 H3A 127.2 . .
N4 C6 C5 109.4(6) . .
N4 C6 H6A 125.3 . .
C5 C6 H6A 125.3 . .
C7 N5 C8 107.2(7) . .
C7 N5 H5A 126.4 . .
C8 N5 H5A 126.4 . .
N4 C4 N3 108.9(6) . .
N4 C4 H4A 125.5 . .
N3 C4 H4A 125.5 . .
C7 C9 N6 108.1(7) . .
C7 C9 H9A 126.0 . .
N6 C9 H9A 126.0 . .
C5 N3 C4 107.4(6) . .
C5 N3 H3B 126.3 . .
C4 N3 H3B 126.3 . .
N3 C5 C6 106.9(6) . .
N3 C5 H5B 126.5 . .
C6 C5 H5B 126.5 . .
C6 N4 C4 107.4(6) . .
C6 N4 H4B 126.3 . .
C4 N4 H4B 126.3 . .
C9 C7 N5 110.7(8) . .
C9 C7 H7A 124.6 . .
N5 C7 H7A 124.6 . .
N6 C8 N5 106.4(7) . .
N6 C8 H8A 126.8 . .
N5 C8 H8A 126.8 . .
C8 N6 C9 107.6(7) . .
C8 N6 H6C 126.2 . .
C9 N6 H6C 126.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O4 1.695(5) .
Mo1 O3 1.711(5) .
Mo1 O10 1.922(4) 2_766
Mo1 O13 2.087(5) .
Mo1 N1 2.217(5) .
Mo1 O1 2.323(5) .
Mo2 O8 1.696(5) .
Mo2 O6 1.718(5) .
Mo2 O7 1.920(5) .
Mo2 O13 1.935(5) .
Mo2 O2 2.285(5) .
Mo2 O5 2.342(4) 2_766
Mo3 O11 1.692(5) .
Mo3 O9 1.718(4) .
Mo3 O7 1.940(5) .
Mo3 O10 1.954(5) .
Mo3 O2 2.240(4) .
Mo3 O1 2.271(4) 2_766
Mo4 O12 1.699(4) .
Mo4 O5 1.747(5) .
Mo4 O1 1.895(4) .
Mo4 O2 1.923(4) .
Mo4 O13 2.179(5) .
Mo4 O2 2.423(4) 2_766
O1 Mo3 2.271(4) 2_766
O2 Mo4 2.423(4) 2_766
O10 Mo1 1.922(4) 2_766
O5 Mo2 2.342(4) 2_766
N1 C1 1.322(9) .
N1 C2 1.377(9) .
N2 C1 1.318(9) .
N2 C3 1.380(10) .
N2 H2A 0.8600 .
C1 H1A 0.9300 .
C2 C3 1.347(10) .
C2 H2B 0.9300 .
C3 H3A 0.9300 .
C6 N4 1.319(8) .
C6 C5 1.368(9) .
C6 H6A 0.9300 .
N5 C7 1.294(10) .
N5 C8 1.374(11) .
N5 H5A 0.8600 .
C4 N4 1.343(9) .
C4 N3 1.357(9) .
C4 H4A 0.9300 .
C9 C7 1.272(11) .
C9 N6 1.356(12) .
C9 H9A 0.9300 .
N3 C5 1.342(9) .
N3 H3B 0.8600 .
C5 H5B 0.9300 .
N4 H4B 0.8600 .
C7 H7A 0.9300 .
C8 N6 1.314(11) .
C8 H8A 0.9300 .
N6 H6C 0.8600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159830
