#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008978.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_7008978
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         'C36 H84 Mo4.96 O22 W1.04'
_chemical_formula_sum            'C36 H84 Mo4.96 O22 W1.04'
_chemical_formula_weight         1536.10
_chemical_name_common            ' molybdenum-tungsten oxoisopropoxide '
_chemical_name_systematic
; 
 ? 
;
_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                98.95(4)
_cell_angle_beta                 91.64(4)
_cell_angle_gamma                106.15(4)
_cell_formula_units_Z            1
_cell_length_a                   10.00(2)
_cell_length_b                   11.44(2)
_cell_length_c                   13.29(3)
_cell_measurement_reflns_used    '999 with I>10sigma(I) '
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.56
_cell_volume                     1438(5)
_computing_cell_refinement       ' Bruker SMART '
_computing_data_collection       ' Bruker SMART '
_computing_data_reduction        ' Bruker SAINTPLUS '
_computing_molecular_graphics    ' SHELXTL 5.3 '
_computing_publication_material  ' 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 0.695
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measurement_device_type  'Bruker 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  0.6466
_exptl_absorpt_correction_T_min  0.2510
_exptl_absorpt_correction_type   ' Bruker SADABS'
_exptl_crystal_colour            ' orange brown '
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0938P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                1761
_reflns_number_total             3526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907720k.txt
_cod_data_source_block           mowopp1m
_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        1439(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008978
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
W1 W 0.28901(12) 0.88826(9) 0.20964(7) 0.0657(6) Uani 0.517(3) 1 d P . .
Mo3 Mo 0.28901(12) 0.88826(9) 0.20964(7) 0.0657(6) Uani 0.48 1 d P . .
Mo1 Mo 0.01889(16) 0.48851(13) 0.37465(9) 0.0545(6) Uani 1 1 d . . .
Mo2 Mo 0.11257(16) 0.60420(13) 0.22779(9) 0.0585(6) Uani 1 1 d . . .
O1 O 0.1165(12) 0.4853(9) 0.5124(6) 0.063(3) Uani 1 1 d . . .
O2 O 0.3084(10) 0.7124(9) 0.1969(6) 0.055(3) Uani 1 1 d . . .
O3 O 0.0825(11) 0.7514(9) 0.1698(7) 0.061(3) Uani 1 1 d . . .
O4 O -0.0471(10) 0.6002(9) 0.3071(6) 0.056(3) Uani 1 1 d . . .
O5 O 0.2066(11) 0.5501(9) 0.3339(6) 0.058(3) Uani 1 1 d . . .
O6 O 0.2196(12) 0.8542(11) 0.3384(8) 0.074(4) Uani 1 1 d . . .
O7 O 0.2185(14) 1.0200(10) 0.2133(8) 0.088(4) Uani 1 1 d . . .
O8 O 0.4528(13) 0.9566(11) 0.2524(8) 0.084(4) Uani 1 1 d . . .
O9 O -0.0496(14) 0.3427(10) 0.3185(8) 0.085(4) Uani 1 1 d . . .
O10 O 0.3176(12) 0.8737(10) 0.0729(8) 0.072(3) Uani 1 1 d . . .
O11 O 0.0678(14) 0.4901(10) 0.1292(7) 0.085(4) Uani 1 1 d . . .
C1 C 0.271(2) 0.9072(17) 0.4405(13) 0.090(7) Uani 1 1 d . . .
H1A H 0.3732 0.9377 0.4421 0.108 Uiso 1 1 calc R . .
C2 C -0.042(2) 0.7855(18) 0.1510(13) 0.074(6) Uani 1 1 d . . .
H2A H -0.0201 0.8440 0.1031 0.088 Uiso 1 1 calc R . .
C3 C 0.251(3) 0.820(2) -0.0284(15) 0.112(8) Uani 1 1 d . . .
H3A H 0.1500 0.8004 -0.0211 0.134 Uiso 1 1 calc R . .
C4 C 0.256(2) 0.465(2) 0.5257(15) 0.098(8) Uani 1 1 d . . .
C5 C 0.438(2) 0.679(2) 0.1894(15) 0.095(7) Uani 1 1 d . . .
H5A H 0.4958 0.7311 0.1457 0.114 Uiso 1 1 calc R . .
C6 C 0.516(2) 0.706(2) 0.2926(18) 0.136(9) Uani 1 1 d . . .
H6A H 0.5320 0.7920 0.3211 0.204 Uiso 1 1 calc R . .
H6B H 0.6035 0.6883 0.2857 0.204 Uiso 1 1 calc R . .
H6C H 0.4615 0.6560 0.3369 0.204 Uiso 1 1 calc R . .
C7 C 0.279(3) 0.700(2) -0.0666(16) 0.151(11) Uani 1 1 d . . .
H7A H 0.2359 0.6685 -0.1346 0.227 Uiso 1 1 calc R . .
H7B H 0.2409 0.6419 -0.0226 0.227 Uiso 1 1 calc R . .
H7C H 0.3777 0.7124 -0.0672 0.227 Uiso 1 1 calc R . .
C8 C 0.241(2) 0.335(2) 0.5044(17) 0.142(10) Uani 1 1 d . . .
H8B H 0.1799 0.2988 0.4437 0.213 Uiso 1 1 calc R . .
H8C H 0.2014 0.2978 0.5608 0.213 Uiso 1 1 calc R . .
H8D H 0.3304 0.3220 0.4945 0.213 Uiso 1 1 calc R . .
C9 C -0.148(2) 0.6780(19) 0.0976(13) 0.092(7) Uani 1 1 d . . .
H9B H -0.1109 0.6413 0.0392 0.137 Uiso 1 1 calc R . .
H9C H -0.2274 0.7024 0.0756 0.137 Uiso 1 1 calc R . .
H9D H -0.1771 0.6190 0.1425 0.137 Uiso 1 1 calc R . .
C10 C -0.084(2) 0.8543(18) 0.2460(13) 0.115(8) Uani 1 1 d . . .
H10A H -0.1655 0.8787 0.2289 0.173 Uiso 1 1 calc R . .
H10B H -0.0092 0.9263 0.2728 0.173 Uiso 1 1 calc R . .
H10C H -0.1054 0.8014 0.2963 0.173 Uiso 1 1 calc R . .
C11 C 0.410(3) 0.548(2) 0.1394(19) 0.147(10) Uani 1 1 d . . .
H11B H 0.3636 0.5360 0.0729 0.221 Uiso 1 1 calc R . .
H11C H 0.3519 0.4950 0.1802 0.221 Uiso 1 1 calc R . .
H11D H 0.4968 0.5278 0.1331 0.221 Uiso 1 1 calc R . .
C12 C 0.230(4) 1.130(2) 0.188(3) 0.25(2) Uani 1 1 d . . .
H12A H 0.2643 1.1117 0.1213 0.296 Uiso 1 1 calc R . .
C13 C 0.281(3) 0.907(2) -0.1021(17) 0.146(10) Uani 1 1 d . . .
H13A H 0.2331 0.8666 -0.1673 0.219 Uiso 1 1 calc R . .
H13B H 0.3794 0.9334 -0.1088 0.219 Uiso 1 1 calc R . .
H13C H 0.2491 0.9776 -0.0779 0.219 Uiso 1 1 calc R . .
C14 C 0.238(4) 0.829(2) 0.5095(17) 0.26(2) Uani 1 1 d . . .
H14A H 0.2590 0.8762 0.5774 0.390 Uiso 1 1 calc R . .
H14B H 0.2923 0.7714 0.5002 0.390 Uiso 1 1 calc R . .
H14C H 0.1408 0.7855 0.4995 0.390 Uiso 1 1 calc R . .
C15 C 0.337(2) 0.545(2) 0.6154(18) 0.124(8) Uani 1 1 d . . .
H15A H 0.3303 0.6272 0.6173 0.186 Uiso 1 1 calc R . .
H15B H 0.4324 0.5447 0.6128 0.186 Uiso 1 1 calc R . .
H15C H 0.3004 0.5146 0.6756 0.186 Uiso 1 1 calc R . .
C16 C 0.367(4) 1.227(3) 0.236(3) 0.210(15) Uani 1 1 d . . .
H16A H 0.3853 1.2973 0.2018 0.314 Uiso 1 1 calc R . .
H16B H 0.4433 1.1913 0.2294 0.314 Uiso 1 1 calc R . .
H16C H 0.3586 1.2536 0.3074 0.314 Uiso 1 1 calc R . .
C17 C 0.132(4) 1.171(3) 0.156(2) 0.205(16) Uani 1 1 d . . .
H17A H 0.1719 1.2499 0.1365 0.307 Uiso 1 1 calc R . .
H17B H 0.0701 1.1788 0.2087 0.307 Uiso 1 1 calc R . .
H17C H 0.0803 1.1139 0.0975 0.307 Uiso 1 1 calc R . .
C18 C 0.221(4) 1.007(3) 0.4762(19) 0.26(2) Uani 1 1 d . . .
H18A H 0.2645 1.0455 0.5429 0.383 Uiso 1 1 calc R . .
H18B H 0.1216 0.9779 0.4799 0.383 Uiso 1 1 calc R . .
H18C H 0.2415 1.0655 0.4304 0.383 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O8 W1 O7 101.8(6) . . ?
O8 W1 O10 96.9(5) . . ?
O7 W1 O10 95.2(5) . . ?
O8 W1 O6 96.9(5) . . ?
O7 W1 O6 92.6(5) . . ?
O10 W1 O6 162.3(5) . . ?
O8 W1 O2 94.6(5) . . ?
O7 W1 O2 163.4(5) . . ?
O10 W1 O2 85.4(4) . . ?
O6 W1 O2 82.7(4) . . ?
O8 W1 O3 163.3(5) . . ?
O7 W1 O3 93.4(5) . . ?
O10 W1 O3 88.5(4) . . ?
O6 W1 O3 75.2(4) . . ?
O2 W1 O3 70.0(4) . . ?
O9 Mo1 O4 111.9(5) . . ?
O9 Mo1 O5 109.6(5) . . ?
O4 Mo1 O5 92.3(4) . . ?
O9 Mo1 O1 107.0(5) . . ?
O4 Mo1 O1 139.5(4) . . ?
O5 Mo1 O1 84.9(4) . . ?
O9 Mo1 O1 104.0(5) . 2_566 ?
O4 Mo1 O1 87.1(4) . 2_566 ?
O5 Mo1 O1 143.9(4) . 2_566 ?
O1 Mo1 O1 72.8(5) . 2_566 ?
O9 Mo1 Mo2 104.5(4) . . ?
O4 Mo1 Mo2 48.2(3) . . ?
O5 Mo1 Mo2 48.4(3) . . ?
O1 Mo1 Mo2 130.3(3) . . ?
O1 Mo1 Mo2 133.5(3) 2_566 . ?
O11 Mo2 O4 108.9(6) . . ?
O11 Mo2 O5 107.9(5) . . ?
O4 Mo2 O5 91.6(4) . . ?
O11 Mo2 O3 103.4(5) . . ?
O4 Mo2 O3 89.6(4) . . ?
O5 Mo2 O3 146.4(4) . . ?
O11 Mo2 O2 104.2(5) . . ?
O4 Mo2 O2 145.2(4) . . ?
O5 Mo2 O2 88.1(4) . . ?
O3 Mo2 O2 72.5(4) . . ?
O11 Mo2 Mo1 100.9(4) . . ?
O4 Mo2 Mo1 47.6(3) . . ?
O5 Mo2 Mo1 48.2(3) . . ?
O3 Mo2 Mo1 136.0(3) . . ?
O2 Mo2 Mo1 134.8(2) . . ?
C4 O1 Mo1 125.1(9) . . ?
C4 O1 Mo1 127.7(9) . 2_566 ?
Mo1 O1 Mo1 107.2(5) . 2_566 ?
C5 O2 W1 125.8(11) . . ?
C5 O2 Mo2 128.4(11) . . ?
W1 O2 Mo2 104.7(4) . . ?
C2 O3 Mo2 130.9(11) . . ?
C2 O3 W1 122.9(11) . . ?
Mo2 O3 W1 101.1(4) . . ?
Mo1 O4 Mo2 84.2(4) . . ?
Mo1 O5 Mo2 83.3(4) . . ?
C1 O6 W1 132.1(12) . . ?
C12 O7 W1 148(2) . . ?
C3 O10 W1 143.6(13) . . ?
C14 C1 C18 106(2) . . ?
C14 C1 O6 115.2(19) . . ?
C18 C1 O6 111.5(18) . . ?
O3 C2 C9 108.8(15) . . ?
O3 C2 C10 112.5(14) . . ?
C9 C2 C10 116.3(18) . . ?
O10 C3 C13 113(2) . . ?
O10 C3 C7 111.6(18) . . ?
C13 C3 C7 113.0(19) . . ?
C8 C4 C15 122.4(17) . . ?
C8 C4 O1 109(2) . . ?
C15 C4 O1 111.6(17) . . ?
O2 C5 C11 110.3(18) . . ?
O2 C5 C6 110.5(16) . . ?
C11 C5 C6 112.6(18) . . ?
C17 C12 O7 128(3) . . ?
C17 C12 C16 117(3) . . ?
O7 C12 C16 112(2) . . ?
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
W1 O8 1.648(13) . ?
W1 O7 1.828(12) . ?
W1 O10 1.837(11) . ?
W1 O6 1.920(11) . ?
W1 O2 2.055(11) . ?
W1 O3 2.208(12) . ?
Mo1 O9 1.659(12) . ?
Mo1 O4 1.915(9) . ?
Mo1 O5 1.938(11) . ?
Mo1 O1 2.061(9) . ?
Mo1 O1 2.093(10) 2_566 ?
Mo1 Mo2 2.580(4) . ?
Mo2 O11 1.652(10) . ?
Mo2 O4 1.933(9) . ?
Mo2 O5 1.943(9) . ?
Mo2 O3 2.047(9) . ?
Mo2 O2 2.096(11) . ?
O1 C4 1.49(2) . ?
O1 Mo1 2.093(10) 2_566 ?
O2 C5 1.45(2) . ?
O3 C2 1.436(19) . ?
O6 C1 1.416(19) . ?
O7 C12 1.33(2) . ?
O10 C3 1.45(2) . ?
C1 C14 1.36(2) . ?
C1 C18 1.39(3) . ?
C2 C9 1.45(2) . ?
C2 C10 1.51(2) . ?
C3 C13 1.48(3) . ?
C3 C7 1.49(3) . ?
C4 C8 1.43(3) . ?
C4 C15 1.45(3) . ?
C5 C11 1.49(3) . ?
C5 C6 1.50(3) . ?
C12 C17 1.29(4) . ?
C12 C16 1.56(4) . ?
