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#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/89/7008979.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_7008979
loop_
_publ_author_name
'Johansson, Anders'
'Roman, Magnus'
'Seisenbaeva, Gulaim A.'
'Kloo, Lars'
'Szabo, Zoltan'
'Kessler, Vadim G.'
_publ_section_title
;
 The solution thermolysis approach to molybdenum(V) alkoxides:
 synthesis, solid state and solution structures of the bimetallic
 alkoxides of molybdenum(V) and niobium(V), tantalum(V) and
 tungsten(VI)
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              387
_journal_paper_doi               10.1039/a907720k
_journal_year                    2000
_chemical_formula_moiety         'C26 H62 O10 Ta2'
_chemical_formula_sum            'C26 H62 O10 Ta2'
_chemical_formula_weight         896.66
_chemical_name_systematic        ditantalumdimethoxooctaisopropoxide
_space_group_IT_number           2
_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                111.551(4)
_cell_angle_beta                 98.789(4)
_cell_angle_gamma                104.757(4)
_cell_formula_units_Z            1
_cell_length_a                   9.137(2)
_cell_length_b                   9.865(2)
_cell_length_c                   12.474(3)
_cell_measurement_reflns_used    ' 999 with I>2sigma(I) '
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.83
_cell_volume                     972.6(4)
_computing_cell_refinement       'Bruker SMART '
_computing_data_collection       'Bruker SMART '
_computing_data_reduction        ' Bruker SAINTPLUS '
_computing_molecular_graphics    '  Bruker SHELXTL 5.3 '
_computing_publication_material  'Bruker SHELXTL 5.3 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART CCD 1K '
_diffrn_measurement_method       'Bruker SMART '
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4752
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.662
_exptl_absorpt_correction_T_max  0.4839
_exptl_absorpt_correction_T_min  0.1468
_exptl_absorpt_correction_type   'Bruker SADABS '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          1.993
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2081
_reflns_number_total             3347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907720k.txt
_cod_data_source_block           motan2m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        972.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008979
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_assembly
_atom_site_disorder_group
Ta1 Ta 0.50048(5) 0.07115(4) 0.14980(3) 0.06673(17) Uani 1 1 d . . .
O1 O 0.6069(6) -0.0454(6) 0.0231(4) 0.0601(14) Uani 1 1 d . . .
O2 O 0.3464(8) -0.1106(8) 0.1183(5) 0.094(2) Uani 1 1 d . . .
O3 O 0.6467(7) 0.2528(9) 0.1778(5) 0.098(2) Uani 1 1 d . . .
O4 O 0.3769(8) 0.1831(8) 0.2259(6) 0.113(2) Uani 1 1 d . . .
O5 O 0.6292(8) 0.0543(8) 0.2714(6) 0.104(2) Uani 1 1 d . . .
C1 C 0.7518(14) -0.0638(17) 0.0504(10) 0.152(6) Uani 1 1 d . . .
H1A H 0.8251 0.0306 0.1139 0.228 Uiso 1 1 calc R . .
H1B H 0.7904 -0.0888 -0.0193 0.228 Uiso 1 1 calc R . .
H1C H 0.7399 -0.1461 0.0756 0.228 Uiso 1 1 calc R . .
C3 C 0.737(2) 0.089(3) 0.3656(16) 0.232(10) Uani 1 1 d . . .
H3 H 0.8210 0.1617 0.3533 0.278 Uiso 1 1 calc R . .
C4 C 0.243(2) -0.220(2) 0.135(2) 0.198(8) Uani 1 1 d . . .
H4 H 0.2540 -0.1463 0.2169 0.238 Uiso 1 1 calc R . .
C5 C 0.724(2) 0.410(2) 0.208(2) 0.221(9) Uani 1 1 d . . .
H5 H 0.7833 0.3921 0.1485 0.265 Uiso 1 1 calc R . .
C51 C 0.849(2) 0.496(2) 0.3033(18) 0.244(11) Uani 1 1 d . . .
H51A H 0.8202 0.4999 0.3748 0.367 Uiso 1 1 calc R . .
H51B H 0.8869 0.5991 0.3085 0.367 Uiso 1 1 calc R . .
H51C H 0.9308 0.4511 0.2945 0.367 Uiso 1 1 calc R . .
C21 C 0.212(2) 0.330(2) 0.2568(18) 0.236(10) Uani 1 1 d . . .
H21A H 0.1975 0.3050 0.1731 0.354 Uiso 1 1 calc R . .
H21B H 0.2629 0.4397 0.3026 0.354 Uiso 1 1 calc R . .
H21C H 0.1116 0.2986 0.2717 0.354 Uiso 1 1 calc R . .
C52 C 0.633(3) 0.482(2) 0.159(2) 0.252(11) Uani 1 1 d . . .
H52A H 0.6286 0.4510 0.0758 0.378 Uiso 1 1 calc R . .
H52B H 0.6804 0.5927 0.2013 0.378 Uiso 1 1 calc R . .
H52C H 0.5279 0.4515 0.1670 0.378 Uiso 1 1 calc R . .
C41 C 0.0837(19) -0.2332(19) 0.0986(19) 0.229(9) Uani 1 1 d . . .
H41A H 0.0335 -0.2397 0.1596 0.344 Uiso 1 1 calc R . .
H41B H 0.0312 -0.3250 0.0253 0.344 Uiso 1 1 calc R . .
H41C H 0.0784 -0.1442 0.0859 0.344 Uiso 1 1 calc R . .
C42 C 0.284(3) -0.319(2) 0.176(2) 0.257(11) Uani 1 1 d . . .
H42A H 0.3793 -0.3309 0.1568 0.385 Uiso 1 1 calc R . .
H42B H 0.2016 -0.4176 0.1386 0.385 Uiso 1 1 calc R . .
H42C H 0.3011 -0.2777 0.2613 0.385 Uiso 1 1 calc R . .
C2 C 0.302(3) 0.256(3) 0.2890(17) 0.243(11) Uani 1 1 d . . .
H2 H 0.3935 0.3509 0.3264 0.292 Uiso 1 1 calc R . .
C31 C 0.817(3) -0.008(3) 0.3790(19) 0.271(12) Uani 1 1 d . . .
H31A H 0.7452 -0.0979 0.3785 0.406 Uiso 1 1 calc R . .
H31B H 0.8980 0.0461 0.4537 0.406 Uiso 1 1 calc R . .
H31C H 0.8641 -0.0382 0.3142 0.406 Uiso 1 1 calc R . .
C22 C 0.306(3) 0.248(2) 0.4049(17) 0.265(11) Uani 1 1 d . . .
H22A H 0.3087 0.1482 0.3974 0.398 Uiso 1 1 calc R . .
H22B H 0.2146 0.2634 0.4286 0.398 Uiso 1 1 calc R . .
H22C H 0.3990 0.3271 0.4643 0.398 Uiso 1 1 calc R . .
C32 C 0.723(3) 0.197(3) 0.4745(16) 0.311(15) Uani 1 1 d . . .
H32A H 0.7181 0.2886 0.4659 0.466 Uiso 1 1 calc R . .
H32B H 0.8125 0.2237 0.5391 0.466 Uiso 1 1 calc R . .
H32C H 0.6287 0.1505 0.4915 0.466 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
_geom_angle_publ_flag
O3 Ta1 O2 177.7(3) . . ?
O3 Ta1 O5 90.4(3) . . ?
O2 Ta1 O5 91.8(3) . . ?
O3 Ta1 O4 89.3(3) . . ?
O2 Ta1 O4 89.4(3) . . ?
O5 Ta1 O4 105.1(3) . . ?
O3 Ta1 O1 88.6(2) . . ?
O2 Ta1 O1 92.1(2) . . ?
O5 Ta1 O1 91.1(2) . . ?
O4 Ta1 O1 163.7(2) . . ?
O3 Ta1 O1 90.6(2) . 2_655 ?
O2 Ta1 O1 87.6(2) . 2_655 ?
O5 Ta1 O1 160.8(2) . 2_655 ?
O4 Ta1 O1 94.1(3) . 2_655 ?
O1 Ta1 O1 69.8(2) . 2_655 ?
C1 O1 Ta1 125.3(6) . . ?
C1 O1 Ta1 122.2(6) . 2_655 ?
Ta1 O1 Ta1 110.2(2) . 2_655 ?
C4 O2 Ta1 160.7(10) . . ?
C5 O3 Ta1 163.0(10) . . ?
C2 O4 Ta1 172.5(11) . . ?
C3 O5 Ta1 161.6(13) . . ?
O5 C3 C31 124(2) . . ?
O5 C3 C32 114.9(17) . . ?
C31 C3 C32 115.3(18) . . ?
O2 C4 C42 123.4(16) . . ?
O2 C4 C41 115.0(15) . . ?
C42 C4 C41 121.4(17) . . ?
C51 C5 O3 122(2) . . ?
C51 C5 C52 120(2) . . ?
O3 C5 C52 115.1(17) . . ?
O4 C2 C21 126.1(17) . . ?
O4 C2 C22 116.0(17) . . ?
C21 C2 C22 117.8(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O3 1.815(8) . ?
Ta1 O2 1.838(7) . ?
Ta1 O5 1.857(7) . ?
Ta1 O4 1.895(6) . ?
Ta1 O1 2.114(5) . ?
Ta1 O1 2.122(5) 2_655 ?
O1 C1 1.390(10) . ?
O1 Ta1 2.122(5) 2_655 ?
O2 C4 1.344(16) . ?
O3 C5 1.405(19) . ?
O4 C2 1.269(16) . ?
O5 C3 1.282(16) . ?
C3 C31 1.39(2) . ?
C3 C32 1.43(2) . ?
C4 C42 1.360(19) . ?
C4 C41 1.412(18) . ?
C5 C51 1.34(2) . ?
C5 C52 1.43(2) . ?
C21 C2 1.33(2) . ?
C2 C22 1.47(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153500
