#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001509
loop_
_publ_author_name
'You, X.-Z.'
'Li, H.-L.'
'Yu, K.-B.'
'Li, L.'
_publ_section_title
;Hexaaquadisodium hexakis(tetramethylammonium)
 bis[bis(3-acetylamino-4-hydroxyphenylarsonato)aquaoctadecaoxohexamolybdate]
 decahydrate:
 [Na₂(H₂O)₆][(CH₃)₄N]₆[Mo₆(C₈H₈AsNO₅)₂O₁₈(H₂O)]₂.10H₂O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1300
_journal_page_last               1303
_journal_paper_doi               10.1107/S010827019201360X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C56 H140 As4 Mo12 N10 Na2 O74'
_chemical_formula_weight         3634.7
_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_type_scat_source           IntTabIV
_cell_angle_alpha                97.26(2)
_cell_angle_beta                 103.03(2)
_cell_angle_gamma                89.84(2)
_cell_formula_units_Z            1
_cell_length_a                   11.244(3)
_cell_length_b                   12.775(2)
_cell_length_c                   21.050(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     2921.2(12)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8324
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_type
;
none (Lorentz-polarization corrections were applied)
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1796
_refine_diff_density_max         .994
_refine_diff_density_min         -.924
_refine_ls_extinction_coef       .00034
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.365
_refine_ls_hydrogen_treatment
;All H atoms calculated as idealized contributions
(C-H = 0.96 \%A)
;
_refine_ls_number_parameters     746
_refine_ls_number_reflns         5165
_refine_ls_R_factor_obs          .0380
_refine_ls_shift/esd_max         -.140
_refine_ls_structure_factor_coef 'F (block-diagonal least squares)'
_refine_ls_weighting_details
'w = [σ²(F)+0.0004F²]⁻¹[1-exp{-5(sinθ/λ)²}]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0397
_reflns_number_observed          5165
_reflns_number_total             8156
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            li1006.cif
_cod_data_source_block           li1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F)+0.0004F^2^]^-1^[1-exp{-5(sin\q/\l)^2^}]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w =
[\s^2^(F)+0.0004F^2^]^-1^[1-exp{-5(sin\q/\l)^2^}]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2921.0(10)
_cod_database_code               2001509
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) -.11070(10) -.21220(10) -.16570(10) .0240(10)
Mo(2) .00260(10) -.45280(10) -.14680(10) .0240(10)
Mo(3) .27510(10) -.48690(10) -.18500(10) .0230(10)
Mo(4) .33180(10) -.39420(10) -.33300(10) .0250(10)
Mo(5) .17690(10) -.19260(10) -.38670(10) .0280(10)
Mo(6) .04330(10) -.07570(10) -.24710(10) .0220(10)
As(1) .03130(10) -.35170(10) -.29390(10) .0160(10)
As(2) .21170(10) -.22570(10) -.13010(10) .0180(10)
Na .5918(3) -.3857(2) .0065(2) .0530(10)
N(1) -.3752(5) -.5803(3) -.3592(2) .0260(10)
N(2) .4762(5) -.0979(3) .1118(2) .0290(10)
N(3) .0332(5) .2053(4) -.3617(2) .0360(10)
N(4) -.0758(5) .1901(4) -.0942(2) .0360(10)
N(5) .3490(6) .2019(4) -.5528(3) .0580(10)
O(1) -.2436(5) -.1825(3) -.2154(2) .0400(10)
O(2) -.1370(5) -.1891(3) -.0889(2) .0380(10)
O(3) -.1247(4) -.3628(3) -.1861(2) .0250(10)
O(4) .0763(4) -.2762(2) -.1226(2) .0190(10)
O(5) -.0342(4) -.2406(3) -.2686(2) .0200(10)
O(6) -.0100(4) -.0937(3) -.1684(2) .0250(10)
O(7) -.0266(5) -.4501(3) -.0710(2) .0410(10)
O(8) -.0646(5) -.5679(3) -.1883(2) .0380(10)
O(9) .1697(4) -.4923(3) -.1250(2) .0280(10)
O(10) .0893(4) -.4187(3) -.2301(2) .0190(10)
O(11) .4077(4) -.5211(3) -.1364(2) .0340(10)
O(12) .2301(4) -.5992(3) -.2373(2) .0360(10)
O(13) .3332(4) -.4118(3) -.2470(2) .0270(10)
O(14) .3088(4) -.3249(3) -.1289(2) .0250(10)
O(15) .2821(5) -.5133(3) -.3750(2) .0390(10)
O(16) .4859(5) -.3933(4) -.3287(2) .0450(10)
O(17) .2852(4) -.3061(3) -.4037(2) .0280(10)
O(18) .3398(4) -.2038(3) -.2852(2) .0290(10)
O(19) .1417(4) -.3285(2) -.3335(2) .0180(10)
O(20) .2519(5) -.0951(4) -.4116(2) .0550(10)
O(21) .0529(5) -.2226(3) -.4493(2) .0460(10)
O(22) .1090(4) -.1161(3) -.3236(2) .0280(10)
O(23) .1288(4) .0369(3) -.2169(2) .0330(10)
O(24) -.0918(4) -.0294(3) -.2887(2) .0350(10)
O(25) .1959(4) -.1720(3) -.2009(2) .0210(10)
O(26) -.3503(4) -.6331(3) -.4866(2) .0380(10)
O(27) -.3131(6) -.7446(4) -.3511(3) .0660(10)
O(28) .4235(4) .0989(3) .1010(2) .0360(10)
O(29) .5636(5) -.2456(3) .0765(2) .0480(10)
O(30) .7969(7) -.3908(7) .0031(4) .1170(10)
O(31) .5559(5) -.3031(3) -.0931(2) .0430(10)
O(32) .3795(5) -.4283(3) -.0005(2) .0480(10)
O(33) -.3645(5) -.4246(4) -.1960(2) .0500(10)
O(34) .5360(5) -.0629(4) -.2446(3) .0490(10)
O(35) .6374(6) -.6150(4) -.1336(3) .0690(10)
O(36) -.3296(6) -.9438(4) -.3151(3) .0680(10)
O(37) .4144(9) .0656(8) .3948(6) .1760(10)
C(1) -.0904(6) -.4381(4) -.3555(2) .0210(10)
C(2) -.1855(6) -.4801(4) -.3361(2) .0190(10)
C(3) -.2729(6) -.5434(4) -.3804(2) .0230(10)
C(4) -.2646(6) -.5686(4) -.4458(2) .0270(10)
C(5) -.1682(6) -.5257(4) -.4654(2) .0270(10)
C(6) -.0795(6) -.4598(4) -.4215(2) .0240(10)
C(7) -.3876(7) -.6757(5) -.3417(3) .0420(10)
C(8) -.4913(8) -.6946(6) -.3113(4) .0600(10)
C(9) .2803(6) -.1211(4) -.0579(2) .0200(10)
C(10) .3529(6) -.1506(4) -.0017(2) .0210(10)
C(11) .4024(6) -.0755(4) .0514(3) .0220(10)
C(12) .3757(6) .0319(4) .0472(2) .0240(10)
C(13) .3023(6) .0605(4) -.0095(3) .0280(10)
C(14) .2549(6) -.0159(4) -.0629(2) .0250(10)
C(15) .5524(6) -.1782(4) .1212(3) .0320(10)
C(16) .6213(7) -.1806(5) .1901(3) .0470(10)
C(17) .0445(8) .3054(5) -.3894(4) .0690(10)
C(18) -.0017(7) .2292(5) -.2970(3) .0520(10)
C(19) -.0625(8) .1342(7) -.4065(4) .0820(10)
C(20) .1528(8) .1554(7) -.3512(4) .0770(10)
C(21) -.1740(8) .1654(7) -.1552(4) .0710(10)
C(22) -.1080(7) .2847(5) -.0529(3) .0500(10)
C(23) -.0606(7) .0987(5) -.0561(3) .0480(10)
C(24) .0426(8) .2135(6) -.1124(4) .0590(10)
C(25) .3564(10) .2949(8) -.5011(6) .1270(10)
C(26) .3386(11) .2340(9) -.6189(6) .1390(10)
C(27) .2466(10) .1330(9) -.5539(6) .1270(10)
C(28) .4621(11) .1461(10) -.5402(8) .1620(10)
H(n2) .4765(13) -.0378(13) .1425(12) .0450(10)
H(o26) -.3061(13) -.6482(13) -.5199(12) .0590(10)
H(o28) .4167(13) .1685(12) .0954(12) .0540(10)
H(1) -.4408 -.5325 -.3574 ?
H(8a) -.4894 -.7656 -.3007 ?
H(8b) -.5668 -.6845 -.3417 ?
H(8c) -.4848 -.6459 -.2719 ?
H(16a) .6003 -.1209 .2176 ?
H(16b) .7073 -.1778 .1919 ?
H(16c) .6007 -.2445 .2052 ?
H(17a) -.0333 .3386 -.3975 ?
H(17b) .0705 .2904 -.4299 ?
H(17c) .1034 .3519 -.3587 ?
H(18a) .0600 .2742 -.2672 ?
H(18b) -.0093 .1646 -.2792 ?
H(18c) -.0784 .2642 -.3032 ?
H(19a) -.0414 .1178 -.4483 ?
H(19b) -.1396 .1686 -.4124 ?
H(19c) -.0686 .0702 -.3878 ?
H(20a) .1475 .0905 -.3332 ?
H(20b) .2123 .2021 -.3210 ?
H(20c) .1767 .1409 -.3923 ?
H(21a) -.1523 .1048 -.1818 ?
H(21b) -.1834 .2247 -.1796 ?
H(21c) -.2495 .1507 -.1436 ?
H(22a) -.1836 .2710 -.0411 ?
H(22b) -.1167 .3441 -.0772 ?
H(22c) -.0446 .3000 -.0137 ?
H(23a) -.0391 .0379 -.0825 ?
H(23b) -.1358 .0842 -.0441 ?
H(23c) .0029 .1150 -.0171 ?
H(24a) .0644 .1531 -.1390 ?
H(24b) .1057 .2293 -.0731 ?
H(24c) .0331 .2730 -.1366 ?
H(25a) .2819 .3329 -.5096 ?
H(25b) .4238 .3405 -.5017 ?
H(25c) .3684 .2711 -.4587 ?
H(26a) .2649 .2721 -.6308 ?
H(26b) .3367 .1724 -.6504 ?
H(26c) .4077 .2784 -.6185 ?
H(27a) .1723 .1713 -.5629 ?
H(27b) .2565 .1078 -.5120 ?
H(27c) .2430 .0742 -.5876 ?
H(28a) .4748 .1222 -.4978 ?
H(28b) .5286 .1926 -.5409 ?
H(28c) .4580 .0866 -.5734 ?
H(2) -.1866(13) -.4689(13) -.2898(11) ?
H(5) -.1483(13) -.5386(13) -.5103(11) ?
H(6) -.0158(13) -.4300(13) -.4389(12) ?
H(10) .3645(13) -.2304(12) .0000(12) ?
H(13) .2936(13) .1355(12) -.0104(12) ?
H(14) .2078(13) .0045(13) -.1025(11) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Mo(1) O(2) 104.1(2)
O(2) Mo(1) O(3) 103.8(2)
O(2) Mo(1) O(4) 89.5(2)
O(1) Mo(1) O(5) 84.9(2)
O(3) Mo(1) O(5) 78.6(2)
O(1) Mo(1) O(6) 101.0(2)
O(3) Mo(1) O(6) 142.4(2)
O(5) Mo(1) O(6) 71.20(10)
O(3) Mo(2) O(7) 100.2(2)
O(3) Mo(2) O(8) 95.8(2)
O(7) Mo(2) O(8) 103.8(2)
O(4) Mo(2) O(9) 86.7(2)
O(8) Mo(2) O(9) 100.8(2)
O(4) Mo(2) O(10) 72.80(10)
O(8) Mo(2) O(10) 93.5(2)
O(9) Mo(3) O(10) 71.5(2)
O(10) Mo(3) O(11) 167.4(2)
O(10) Mo(3) O(12) 87.3(2)
O(9) Mo(3) O(13) 148.9(2)
O(11) Mo(3) O(13) 102.0(2)
O(9) Mo(3) O(14) 79.6(2)
O(11) Mo(3) O(14) 87.1(2)
O(13) Mo(3) O(14) 78.90(10)
O(13) Mo(4) O(16) 99.4(2)
O(13) Mo(4) O(17) 147.1(2)
O(16) Mo(4) O(17) 97.6(2)
O(15) Mo(4) O(18) 162.55(2)
O(17) Mo(4) O(18) 70.30(10)
O(15) Mo(4) O(19) 96.0(2)
O(17) Mo(4) O(19) 70.3(2)
O(17) Mo(5) O(18) 70.60(10)
O(18) Mo(5) O(19) 67.90(10)
O(18) Mo(5) O(20) 93.8(2)
O(17) Mo(5) O(21) 101.9(2)
O(19) Mo(5) O(21) 93.8(2)
O(17) Mo(5) O(22) 145.2(2)
O(19) Mo(5) O(22) 82.30(10)
O(21) Mo(5) O(22) 101.8(2)
O(5) Mo(6) O(22) 83.7(2)
O(5) Mo(6) O(23) 165.9(2)
O(22) Mo(6) O(23) 98.3(2)
O(6) Mo(6) O(24) 96.5(2)
O(23) Mo(6) O(24) 102.9(2)
O(6) Mo(6) O(25) 81.3(2)
O(23) Mo(6) O(25) 90.5(2)
O(5) As(1) O(10) 111.0(2)
O(10) As(1) O(19) 109.7(2)
O(10) As(1) C(1) 108.8(2)
O(4) As(2) O(14) 107.2(2)
O(14) As(2) O(25) 110.1(2)
O(14) As(2) C(9) 107.4(2)
O(29) Na O(30) 108.9(3)
O(30) Na O(31) 87.6(3)
O(30) Na O(32) 165.2(2)
O(29) Na Na' 118.0(2)
O(31) Na Na' 113.6(2)
O(29) Na O(32') 141.4(2)
O(31) Na O(32') 119.5(2)
O(1) Mo(1) O(3) 98.0(2)
O(1) Mo(1) O(4) 165.4(2)
O(3) Mo(1) O(4) 73.40(10)
O(2) Mo(1) O(5) 170.1(2)
O(4) Mo(1) O(5) 81.90(10)
O(2) Mo(1) O(6) 102.6(2)
O(4) Mo(1) O(6) 80.6(2)
O(3) Mo(2) O(4) 71.40(10)
O(4) Mo(2) O(7) 91.4(2)
O(4) Mo(2) O(8) 161.9(2)
O(3) Mo(2) O(9) 151.7(2)
O(7) Mo(2) O(9) 97.9(2)
O(3) Mo(2) O(10) 83.9(2)
O(7) Mo(2) O(10) 161.6(2)
O(9) Mo(2) O(10) 72.4(2)
O(9) Mo(3) O(11) 99.1(2)
O(9) Mo(3) O(12) 100.9(2)
O(11) Mo(3) O(12) 103.0(2)
O(10) Mo(3) O(13) 83.7(2)
O(12) Mo(3) O(13) 96.3(2)
O(10) Mo(3) O(14) 83.00(10)
O(12) Mo(3) O(14) 169.6(2)
O(13) Mo(4) O(15) 103.2(2)
O(15) Mo(4) O(16) 103.9(2)
O(15) Mo(4) O(17) 99.7(2)
O(13) Mo(4) O(18) 81.20(10)
O(16) Mo(4) O(18) 91.8(2)
O(13) Mo(4) O(19) 84.1(2)
O(16) Mo(4) O(19) 158.3(2)
O(18) Mo(4) O(19) 67.40(10)
O(17) Mo(5) O(19) 71.2(2)
O(17) Mo(5) O(20) 97.3(2)
O(19) Mo(5) O(20) 160.6(2)
O(18) Mo(5) O(21) 161.5(2)
O(20) Mo(5) O(21) 104.1(2)
O(18) Mo(5) O(22) 79.0(2)
O(20) Mo(5) O(22) 101.1(2)
O(5) Mo(6) O(6) 77.20(10)
O(6) Mo(6) O(22) 157.10(10)
O(6) Mo(6) O(23) 97.3(2)
O(5) Mo(6) O(24) 90.6(2)
O(22) Mo(6) O(24) 96.1(2)
O(5) Mo(6) O(25) 76.00(10)
O(22) Mo(6) O(25) 81.90(10)
O(24) Mo(6) O(25) 166.6(2)
O(5) As(1) O(19) 112.6(2)
O(5) As(1) C(1) 108.2(2)
O(19) As(1) C(1) 106.5(2)
O(4) As(2) O(25) 111.4(2)
O(4) As(2) C(9) 111.9(2)
O(25) As(2) C(9) 108.8(2)
O(29) Na O(31) 98.6(2)
O(29) Na O(32) 85.0(2)
O(31) Na O(32) 95.7(2)
O(30) Na Na' 123.2(2)
O(32) Na Na' 42.50(10)
O(30) Na O(32') 80.2(3)
O(32) Na O(32') 85.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo(1) O(1) 1.692(4)
Mo(1) O(3) 1.917(3)
Mo(1) O(5) 2.491(4)
Mo(2) O(3) 1.937(4)
Mo(2) O(7) 1.696(4)
Mo(2) O(9) 1.913(5)
Mo(3) O(9) 1.924(5)
Mo(3) O(11) 1.698(4)
Mo(3) O(13) 1.938(4)
Mo(4) O(13) 1.849(4)
Mo(4) O(16) 1.715(6)
Mo(4) O(18) 2.506(4)
Mo(5) O(17) 1.942(4)
Mo(5) O(19) 2.263(3)
Mo(5) O(21) 1.695(4)
Mo(6) O(5) 2.235(3)
Mo(6) O(22) 1.932(4)
Mo(6) O(24) 1.718(4)
As(1) O(5) 1.679(4)
As(1) O(19) 1.690(4)
As(2) O(4) 1.703(4)
As(2) O(25) 1.692(3)
Na O(29) 2.240(5)
Na O(31) 2.418(5)
Na Na' 3.527(6)
N(1) C(3) 1.425(9)
N(2) C(11) 1.415(6)
N(2) H(n2) .939(19)
N(3) C(18) 1.494(9)
N(3) C(20) 1.470(11)
N(4) C(22) 1.491(8)
N(4) C(24) 1.506(11)
N(5) C(26) 1.481(15)
N(5) C(28) 1.444(14)
O(26) H(o26) .95(2)
O(28) C(12) 1.338(6)
O(29) C(15) 1.221(7)
C(1) C(2) 1.361(9)
C(2) C(3) 1.374(7)
C(3) C(4) 1.398(7)
C(5) C(6) 1.397(7)
C(6) H(6) .97(2)
C(9) C(10) 1.372(7)
C(10) C(11) 1.389(6)
C(11) C(12) 1.413(7)
C(13) C(14) 1.399(6)
C(14) H(14) .96(2)
Mo(1) O(2) 1.697(4)
Mo(1) O(4) 2.287(4)
Mo(1) O(6) 1.907(4)
Mo(2) O(4) 2.359(3)
Mo(2) O(8) 1.698(4)
Mo(2) O(10) 2.275(4)
Mo(3) O(10) 2.308(4)
Mo(3) O(12) 1.697(3)
Mo(3) O(14) 2.237(3)
Mo(4) O(15) 1.688(4)
Mo(4) O(17) 1.955(4)
Mo(4) O(19) 2.292(4)
Mo(5) O(18) 2.502(4)
Mo(5) O(20) 1.705(5)
Mo(5) O(22) 1.851(4)
Mo(6) O(6) 1.923(4)
Mo(6) O(23) 1.702(4)
Mo(6) O(25) 2.223(4)
As(1) O(10) 1.690(3)
As(1) C(1) 1.903(5)
As(2) O(14) 1.669(4)
As(2) C(9) 1.912(4)
Na O(30) 2.324(9)
Na O(32) 2.417(7)
Na O(32') 2.388(5)
N(1) C(7) 1.334(8)
N(2) C(15) 1.340(8)
N(3) C(17) 1.488(9)
N(3) C(19) 1.485(9)
N(4) C(21) 1.493(8)
N(4) C(23) 1.487(8)
N(5) C(25) 1.495(13)
N(5) C(27) 1.445(14)
O(26) C(4) 1.341(7)
O(27) C(7) 1.242(9)
O(28) H(o28) .91(2)
C(1) C(6) 1.414(7)
C(2) H(2) .97(2)
C(4) C(5) 1.381(10)
C(5) H(5) 1.01(2)
C(7) C(8) 1.484(12)
C(9) C(14) 1.386(7)
C(10) H(10) 1.032(17)
C(12) C(13) 1.378(7)
C(13) H(13) .966(17)
C(15) C(16) 1.486(8)
