#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005288.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_2005288
loop_
_publ_author_name
'Yamase, T.'
'Sugeta, M.'
'Ishikawa, E.'
_publ_section_title
;
 Zigzag Chain Structure of Hexaammonium Enneamolybdate Pentahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1869
_journal_page_last               1872
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'H34 Mo9 N6 O35'
_chemical_formula_weight         1541.747
_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_type_scat_source           IntTabIV
_cell_angle_alpha                95.310(10)
_cell_angle_beta                 120.160(10)
_cell_angle_gamma                96.620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.622(2)
_cell_length_b                   18.2340(10)
_cell_length_c                   10.400(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1703.2(5)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7807
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.24
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.01
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         '2.46 (at 0.71 \%A from O33)'
_refine_diff_density_min         '-1.18 (at 0.61 \%A from O33)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.826
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6280
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.0109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    w=1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.0337
_reflns_number_observed          6280
_reflns_number_total             7422
_reflns_observed_criterion       I>2.0\s(I)
_[local]_cod_data_source_file    oh1091.cif
_[local]_cod_data_source_block   oh1091a
_cod_original_cell_volume        1703.0(10)
_cod_database_code               2005288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 1.14739(8) -0.05520(4) 0.35422(8)
Mo2 0.82078(7) -0.02037(4) 0.12146(7)
Mo3 1.03597(7) 0.09269(4) 0.48056(7)
Mo4 0.68298(7) 0.10210(4) 0.23128(8)
Mo5 0.88131(8) 0.28433(4) 0.30654(8)
Mo6 0.72850(7) 0.31048(4) -0.07940(7)
Mo7 0.91794(7) 0.48640(4) 0.10453(7)
Mo8 0.63906(7) 0.44425(4) -0.27349(7)
Mo9 0.83393(7) 0.61325(4) -0.14701(8)
O1 1.0982(6) -0.1454(3) 0.2594(6)
O2 1.3236(6) -0.0250(3) 0.3928(6)
O3 0.7680(6) 0.0213(3) -0.0343(6)
O4 0.7606(6) -0.1138(3) 0.0532(6)
O5 1.0960(6) 0.1841(3) 0.5665(6)
O6 0.5382(6) 0.0960(3) 0.2605(6)
O7 0.6226(6) 0.1340(3) 0.0642(6)
O8 1.0281(5) -0.0115(3) 0.1819(6)
O9 1.1896(6) 0.0680(3) 0.4761(6)
O10 0.9064(5) 0.0946(3) 0.2749(5)
O11 0.6684(5) -0.0012(3) 0.1651(6)
O12 0.8235(5) 0.0782(3) 0.4583(5)
O13 1.0525(5) 0.0394(3) 0.6397(5)
O14 0.7832(6) 0.2090(3) 0.3451(6)
O15 0.9599(7) 0.3567(3) 0.4600(7)
O16 1.0178(6) 0.2519(3) 0.2893(6)
O17 0.7573(6) 0.3138(3) 0.1306(6)
O18 0.8025(6) 0.2336(3) -0.0882(6)
O19 0.5427(6) 0.2752(3) -0.1606(6)
O20 0.9428(6) 0.4811(3) 0.2777(6)
O21 0.4616(6) 0.4082(3) -0.3200(6)
O22 0.6290(6) 0.4478(3) -0.4417(6)
O23 0.8193(6) 0.6977(3) -0.0740(6)
O24 0.7846(6) 0.6185(3) -0.3289(6)
O25 0.7191(5) 0.3500(3) -0.2457(5)
O26 0.7222(5) 0.4304(3) -0.0315(5)
O27 0.8836(5) 0.5780(3) 0.0802(5)
O28 0.6507(5) 0.5462(3) -0.2014(5)
O29 1.0442(5) 0.6217(3) -0.0563(5)
O30 1.1179(5) 0.5040(3) 0.1427(5)
O31 0.3070(7) 0.1298(3) 0.2941(7)
O32 0.5580(10) 0.3089(5) 0.3640(10)
O33 0.5800(10) 0.4535(5) 0.1390(10)
O34 0.6032(9) 0.1907(4) 0.5601(9)
O35 0.7019(8) 0.6458(4) .1737(9)
N1 0.9798(7) -0.1439(4) -0.0641(7)
N2 1.2040(8) 0.4858(4) 0.5618(8)
N3 0.9465(9) 0.2929(5) 0.7010(9)
N4 0.5127(8) 0.0817(4) 0.7432(8)
N5 0.4308(8) 0.2556(4) 0.0486(8)
N6 1.3260(8) 0.2585(4) 0.5001(8)
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 . 1.712(6) yes
Mo1 O2 . 1.714(6) yes
Mo1 O8 . 1.915(5) yes
Mo1 O9 . 2.350(5) yes
Mo1 O12 2_756 1.910(5) yes
Mo1 O13 2_756 2.207(5) yes
Mo2 O3 . 1.712(5) yes
Mo2 O4 . 1.698(6) yes
Mo2 O8 . 1.944(5) yes
Mo2 O10 . 2.291(5) yes
Mo2 O11 . 1.946(5) yes
Mo2 O13 2_756 2.238(5) yes
Mo3 O5 . 1.700(6) yes
Mo3 O9 . 1.764(5) yes
Mo3 O10 . 1.880(5) yes
Mo3 O12 . 2.132(5) yes
Mo3 O13 . 1.939(5) yes
Mo3 O13 2_756 2.447(5) yes
Mo4 O6 . 1.705(6) yes
Mo4 O7 . 1.710(6) yes
Mo4 O10 . 2.205(5) yes
Mo4 O11 . 1.905(5) yes
Mo4 O12 . 2.190(5) yes
Mo4 O14 . 2.040(5) yes
Mo5 O14 . 1.824(5) yes
Mo5 O15 . 1.733(6) yes
Mo5 O16 . 1.709(6) yes
Mo5 O17 . 1.815(5) yes
Mo6 O17 . 2.042(5) yes
Mo6 O18 . 1.701(6) yes
Mo6 O19 . 1.719(6) yes
Mo6 O25 . 1.896(5) yes
Mo6 O26 . 2.213(5) yes
Mo6 O29 2_765 2.217(5) yes
Mo7 O20 . 1.699(5) yes
Mo7 O26 . 1.912(5) yes
Mo7 O27 . 1.765(5) yes
Mo7 O29 2_765 2.121(5) yes
Mo7 O30 . 1.935(5) yes
Mo7 O30 2_765 2.429(5) yes
Mo8 O21 . 1.721(5) yes
Mo8 O22 . 1.706(5) yes
Mo8 O25 . 1.985(5) yes
Mo8 O26 . 2.261(5) yes
Mo8 O28 . 1.906(5) yes
Mo8 O30 2_765 2.253(5) yes
Mo9 O23 . 1.711(6) yes
Mo9 O24 . 1.706(5) yes
Mo9 O27 . 2.320(5) yes
Mo9 O28 . 1.954(5) yes
Mo9 O29 . 1.919(5) yes
Mo9 O30 . 2.254(5) yes