#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:01:49 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277836 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100633.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_2100633
loop_
_publ_author_name
'M. Evain'
'V. Petricek'
'V. Coué'
'R. Dessapt'
'M. Bujoli-Doeuff'
'S. Jobic'
_publ_section_title
;
Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate
(C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent
content
;
_journal_coeditor_code           SN5039
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              790
_journal_page_last               797
_journal_paper_doi               10.1107/S0108768106025791
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H14 N2)2 [Mo8 O26], 4H2 O'
_chemical_formula_sum            'C12 H36 Mo8 N4 O30'
_chemical_formula_weight         1483.9
_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'
_cell_angle_alpha                100.927(9)
_cell_angle_beta                 106.487(8)
_cell_angle_gamma                104.110(10)
_cell_formula_units_Z            3
_cell_length_a                   12.3378(15)
_cell_length_b                   14.417(2)
_cell_length_c                   16.1439(16)
_cell_volume                     2565.0(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90290
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         6.41
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.8811
_exptl_crystal_description       'elongated block'
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.43
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     730
_refine_ls_number_reflns         21895
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.001936I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                14316
_reflns_number_total             21895
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sn5039.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_database_code               2100633
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mo Mo1 0.25888(4) 0.37951(3) -0.02610(3) 0.01868(14) Uani d 1
Mo Mo2 0.47524(3) 0.44973(3) 0.17692(3) 0.01540(13) Uani d 1
Mo Mo3 0.78573(4) 0.39209(3) 0.20671(3) 0.01813(14) Uani d 1
Mo Mo4 0.57152(4) 0.35669(3) 0.02056(3) 0.01616(13) Uani d 1
Mo Mo5 0.19472(4) 0.28345(3) 0.12704(3) 0.01999(14) Uani d 1
Mo Mo6 0.40766(4) 0.30695(3) 0.31313(3) 0.01689(13) Uani d 1
Mo Mo7 0.73264(4) 0.29683(3) 0.36259(3) 0.01807(13) Uani d 1
Mo Mo8 0.50910(3) 0.21841(3) 0.16045(3) 0.01450(12) Uani d 1
Mo Mo9 0.25284(4) 0.03970(3) 0.30053(3) 0.01699(13) Uani d 1
Mo Mo10 0.47035(3) 0.11159(3) 0.50438(3) 0.01507(13) Uani d 1
Mo Mo11 0.79453(4) 0.07729(3) 0.55027(3) 0.01802(14) Uani d 1
Mo Mo12 0.58281(3) 0.03153(3) 0.35728(3) 0.01555(13) Uani d 1
O O1 0.1439(3) 0.4283(3) -0.0297(3) 0.0288(15) Uani d 1
O O2 0.3126(3) 0.4319(2) 0.1275(2) 0.0197(12) Uani d 1
O O3 0.2422(4) 0.3269(3) -0.1334(3) 0.0329(16) Uani d 1
O O4 0.2041(3) 0.2636(2) 0.0066(2) 0.0239(13) Uani d 1
O O5 0.4323(3) 0.3823(2) 0.0356(2) 0.0190(12) Uani d 1
O O6 0.6392(3) 0.4761(3) 0.0140(2) 0.0248(14) Uani d 1
O O7 0.5415(3) 0.5700(2) 0.1852(2) 0.0244(13) Uani d 1
O O8 0.4883(3) 0.4512(2) 0.2886(2) 0.0216(12) Uani d 1
O O9 0.3831(3) 0.2770(2) 0.1667(2) 0.0172(11) Uani d 1
O O10 0.5968(3) 0.3900(2) 0.1659(2) 0.0168(11) Uani d 1
O O11 0.7750(3) 0.4135(2) 0.3246(2) 0.0207(12) Uani d 1
O O12 0.6717(3) 0.2411(2) 0.2095(2) 0.0178(11) Uani d 1
O O13 0.9058(3) 0.3505(3) 0.2219(3) 0.0279(14) Uani d 1
O O14 0.8396(3) 0.5127(3) 0.2103(3) 0.0300(15) Uani d 1
O O15 0.7127(3) 0.3312(2) 0.0753(2) 0.0200(12) Uani d 1
O O16 0.5255(3) 0.2839(3) -0.0866(2) 0.0278(14) Uani d 1
O O17 0.4933(3) 0.2145(2) 0.0475(2) 0.0204(12) Uani d 1
O O18 0.0803(3) 0.3319(3) 0.1124(3) 0.0320(16) Uani d 1
O O19 0.2666(3) 0.3344(2) 0.2581(2) 0.0220(13) Uani d 1
O O20 0.1304(3) 0.1619(3) 0.1169(3) 0.0302(15) Uani d 1
O O21 0.4502(3) 0.3767(3) 0.4206(2) 0.0269(14) Uani d 1
O O22 0.3380(3) 0.1833(2) 0.3152(2) 0.0225(13) Uani d 1
O O23 0.5473(3) 0.2849(2) 0.2999(2) 0.0183(11) Uani d 1
O O24 0.7375(4) 0.3517(3) 0.4661(2) 0.0318(15) Uani d 1
O O25 0.6430(3) 0.1530(3) 0.3514(2) 0.0244(13) Uani d 1
O O26 0.8596(3) 0.2659(3) 0.3768(3) 0.0326(16) Uani d 1
O O27 0.4466(3) 0.0978(2) 0.1529(2) 0.0236(13) Uani d 1
O O28 0.2440(3) -0.0133(3) 0.1952(2) 0.0284(14) Uani d 1
O O29 0.1203(3) 0.0610(3) 0.2882(3) 0.0287(15) Uani d 1
O O30 0.3059(3) 0.0801(2) 0.4507(2) 0.0181(11) Uani d 1
O O31 0.4383(3) 0.0457(2) 0.3650(2) 0.0185(11) Uani d 1
O O32 0.7852(3) 0.0859(2) 0.6684(2) 0.0212(12) Uani d 1
O O33 0.5254(3) 0.2329(3) 0.5108(2) 0.0255(13) Uani d 1
O O34 0.4806(3) 0.1136(2) 0.6158(2) 0.0200(12) Uani d 1
O O35 0.6030(3) 0.0628(2) 0.5022(2) 0.0166(11) Uani d 1
O O36 0.9235(3) 0.0487(3) 0.5637(3) 0.0313(16) Uani d 1
O O37 0.8354(3) 0.2015(3) 0.5621(3) 0.0301(15) Uani d 1
O O38 0.7321(3) 0.0195(2) 0.4192(2) 0.0199(12) Uani d 1
O O39 0.5488(3) -0.0410(3) 0.2517(2) 0.0273(14) Uani d 1
O O1w 0.6356(5) 0.1282(3) -0.0883(3) 0.049(2) Uani d 1
O O2w 0.3364(6) 0.2032(4) 0.7346(4) 0.072(3) Uani d 1
O O3w 0.9070(4) 0.0220(4) 0.3469(3) 0.058(3) Uani d 1
O O4w 0.3259(5) 0.5541(4) 0.3805(4) 0.062(3) Uani d 1
O O5w 0.0931(6) 0.4624(5) 0.3786(5) 0.095(3) Uani d 1
O O6w 0.0438(9) 0.1717(8) 0.7667(7) 0.155(6) Uani d 1
N N1 0.8624(4) 0.0250(4) 0.1750(3) 0.040(2) Uani d 1
N N2 0.7548(4) 0.0513(3) 0.0324(3) 0.0333(19) Uani d 1
N N3 0.1441(4) 0.3577(4) 0.4954(3) 0.038(2) Uani d 1
N N4 0.2270(5) 0.2680(4) 0.6006(4) 0.041(2) Uani d 1
N N5 0.1652(4) 0.7345(3) 0.2214(3) 0.0314(18) Uani d 1
N N6 0.1766(4) 0.5803(4) 0.1333(3) 0.039(2) Uani d 1
C C1 0.8958(6) -0.0270(4) 0.1009(4) 0.046(3) Uani d 1
C C2 0.8160(6) -0.0218(5) 0.0127(4) 0.045(3) Uani d 1
C C3 0.7329(7) -0.0151(7) 0.1538(6) 0.076(4) Uani d 1
C C4 0.6688(6) 0.0134(5) 0.0734(5) 0.047(3) Uani d 1
C C5 0.8963(5) 0.1333(4) 0.1830(4) 0.036(2) Uani d 1
C C6 0.8431(6) 0.1467(4) 0.0923(4) 0.042(2) Uani d 1
C C7 0.2757(6) 0.4069(5) 0.5393(5) 0.045(3) Uani d 1
C C8 0.3254(6) 0.3368(5) 0.5856(5) 0.043(3) Uani d 1
C C9 0.0873(6) 0.3610(4) 0.5656(4) 0.037(2) Uani d 1
C C10 0.1576(7) 0.3253(5) 0.6393(5) 0.050(3) Uani d 1
C C11 0.1189(6) 0.2522(5) 0.4454(5) 0.052(3) Uani d 1
C C12 0.1450(6) 0.1953(5) 0.5127(5) 0.048(3) Uani d 1
C C13 0.2889(6) 0.7334(5) 0.2532(5) 0.050(3) Uani d 1
C C14 0.2968(6) 0.6371(5) 0.2002(5) 0.046(3) Uani d 1
C C15 0.0833(6) 0.6484(4) 0.2338(5) 0.045(3) Uani d 1
C C16 0.0915(6) 0.5531(4) 0.1800(4) 0.040(3) Uani d 1
C C17 0.1283(6) 0.7324(5) 0.1261(4) 0.043(3) Uani d 1
C C18 0.1367(6) 0.6377(5) 0.0712(5) 0.047(3) Uani d 1
H H1 0.90068 0.014916 0.228745 0.0477 Uiso d 1
H H2 0.713278 0.061415 -0.020427 0.04 Uiso d 1
H H3 0.113319 0.390683 0.455632 0.0458 Uiso d 1
H H4 0.259328 0.235369 0.640034 0.0492 Uiso d 1
H H5 0.162046 0.792501 0.254619 0.0377 Uiso d 1
H H6 0.179833 0.522834 0.099284 0.047 Uiso d 1
H H7 0.883728 -0.096075 0.100705 0.0546 Uiso d 1
H H8 0.978245 0.006566 0.1096 0.0546 Uiso d 1
H H9 0.863931 -0.000335 -0.022679 0.0544 Uiso d 1
H H10 0.757395 -0.086715 -0.019507 0.0544 Uiso d 1
H H11 0.71248 0.012056 0.204867 0.0911 Uiso d 1
H H12 0.709345 -0.087072 0.140614 0.0911 Uiso d 1
H H13 0.606272 -0.0449 0.03058 0.0558 Uiso d 1
H H14 0.636313 0.065062 0.092638 0.0558 Uiso d 1
H H15 0.982426 0.160933 0.203266 0.0428 Uiso d 1
H H16 0.865215 0.165845 0.224967 0.0428 Uiso d 1
H H17 0.804073 0.197236 0.097674 0.0501 Uiso d 1
H H18 0.905428 0.166639 0.067615 0.0501 Uiso d 1
H H19 0.291447 0.468819 0.583578 0.0542 Uiso d 1
H H20 0.31064 0.417828 0.493792 0.0542 Uiso d 1
H H21 0.35691 0.299024 0.547422 0.0513 Uiso d 1
H H22 0.386936 0.374826 0.643061 0.0513 Uiso d 1
H H23 0.005762 0.316752 0.539593 0.0449 Uiso d 1
H H24 0.090903 0.428932 0.590205 0.0449 Uiso d 1
H H25 0.212324 0.382228 0.688631 0.0599 Uiso d 1
H H26 0.103191 0.281913 0.659262 0.0599 Uiso d 1
H H27 0.035518 0.224451 0.407506 0.0623 Uiso d 1
H H28 0.170023 0.24934 0.409748 0.0623 Uiso d 1
H H29 0.071375 0.160726 0.519416 0.0582 Uiso d 1
H H30 0.183618 0.148654 0.493142 0.0582 Uiso d 1
H H31 0.313096 0.736754 0.316669 0.0596 Uiso d 1
H H32 0.340631 0.789987 0.244056 0.0596 Uiso d 1
H H33 0.352708 0.652938 0.169147 0.0553 Uiso d 1
H H34 0.320902 0.598268 0.240772 0.0553 Uiso d 1
H H35 0.002365 0.650334 0.212039 0.0537 Uiso d 1
H H36 0.107055 0.650639 0.297052 0.0537 Uiso d 1
H H37 0.119845 0.515395 0.220375 0.0482 Uiso d 1
H H38 0.013699 0.514085 0.135906 0.0482 Uiso d 1
H H39 0.180382 0.790057 0.118523 0.0522 Uiso d 1
H H40 0.046706 0.733304 0.105896 0.0522 Uiso d 1
H H41 0.058756 0.598646 0.027298 0.0561 Uiso d 1
H H42 0.194311 0.655116 0.041899 0.0561 Uiso d 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo -1.683 0.686 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.722(5) yes
Mo1 O2 . 2.295(4) yes
Mo1 O3 . 1.685(4) yes
Mo1 O4 . 1.874(4) yes
Mo1 O5 . 2.075(3) yes
Mo1 O6 2_665 2.094(4) yes
Mo2 O2 . 1.869(3) yes
Mo2 O5 . 2.156(3) yes
Mo2 O7 . 1.689(3) yes
Mo2 O8 . 1.760(4) yes
Mo2 O9 . 2.425(3) yes
Mo2 O10 . 1.936(4) yes
Mo3 O10 . 2.226(3) yes
Mo3 O11 . 1.916(4) yes
Mo3 O12 . 2.303(3) yes
Mo3 O13 . 1.702(4) yes
Mo3 O14 . 1.686(4) yes
Mo3 O15 . 1.976(3) yes
Mo4 O5 . 1.913(4) yes
Mo4 O6 . 1.758(4) yes
Mo4 O10 . 2.218(4) yes
Mo4 O15 . 1.874(4) yes
Mo4 O16 . 1.697(3) yes
Mo4 O17 . 2.221(4) yes
Mo5 O2 . 2.273(3) yes
Mo5 O4 . 1.952(4) yes
Mo5 O9 . 2.259(4) yes
Mo5 O18 . 1.700(5) yes
Mo5 O19 . 1.957(3) yes
Mo5 O20 . 1.694(4) yes
Mo6 O8 . 2.236(4) yes
Mo6 O9 . 2.238(4) yes
Mo6 O19 . 1.888(4) yes
Mo6 O21 . 1.691(4) yes
Mo6 O22 . 1.792(4) yes
Mo6 O23 . 1.888(4) yes
Mo7 O11 . 1.904(4) yes
Mo7 O12 . 2.284(3) yes
Mo7 O23 . 2.170(3) yes
Mo7 O24 . 1.685(4) yes
Mo7 O25 . 2.045(4) yes
Mo7 O26 . 1.697(5) yes
Mo8 O9 . 1.959(4) yes
Mo8 O10 . 2.419(3) yes
Mo8 O12 . 1.854(3) yes
Mo8 O17 . 1.767(4) yes
Mo8 O23 . 2.138(3) yes
Mo8 O27 . 1.687(3) yes
Mo9 O22 . 2.014(3) yes
Mo9 O28 . 1.687(4) yes
Mo9 O29 . 1.701(4) yes
Mo9 O30 . 2.241(3) yes
Mo9 O31 . 2.200(3) yes
Mo9 O32 2_656 1.953(4) yes
Mo10 O30 . 1.865(3) yes
Mo10 O31 . 2.150(3) yes
Mo10 O33 . 1.686(4) yes
Mo10 O34 . 1.760(4) yes
Mo10 O35 . 1.939(4) yes
Mo10 O35 2_656 2.427(3) yes
Mo11 O30 2_656 2.300(3) yes
Mo11 O32 . 1.926(4) yes
Mo11 O35 . 2.210(3) yes
Mo11 O36 . 1.706(5) yes
Mo11 O37 . 1.695(4) yes
Mo11 O38 . 1.964(3) yes
Mo12 O25 . 1.760(4) yes
Mo12 O31 . 1.880(4) yes
Mo12 O34 2_656 2.218(4) yes
Mo12 O35 . 2.225(3) yes
Mo12 O38 . 1.896(4) yes
Mo12 O39 . 1.697(4) yes
C2 O20 2_655 2.953(9) yes
