#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009486.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_2009486
loop_
_publ_author_name
'Gutiérrez-Zorrilla, J.M.'
'Yamase, T.'
'Sugeta, M.'
_publ_section_title
;
 Tetrakis(isopropylammonium) β-octamolybdate(VI)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              196
_journal_page_last               198
_journal_paper_doi               10.1107/S0108270193007371
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H40 Mo8 N4 O26'
_chemical_formula_weight         1423.979
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 116.530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.096(2)
_cell_length_b                   17.308(3)
_cell_length_c                   10.526(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1808.6(6)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5691
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.71
_exptl_absorpt_correction_T_max  1.07
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_meas      2.630(10)
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.6449
_refine_diff_density_min         -1.1707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.820
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4487
_refine_ls_R_factor_obs          0.0294
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0329
_reflns_number_observed          4621
_reflns_number_total             5264
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1037.cif
_cod_data_source_block           oh1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1808.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009486
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo(1) .09562(4) .08582(3) .51062(5)
Mo(2) -.08183(5) .08684(3) .67947(5)
Mo(3) -.35376(5) .04843(3) .38658(5)
Mo(4) -.16770(5) .05252(3) .21882(5)
O(1) .0683(4) .1811(2) .4807(4)
O(2) -.1056(4) .1818(2) .6404(4)
O(3) -.3672(4) .1464(2) .3613(4)
O(4) -.1830(4) .1508(2) .2035(4)
O(5) .2672(3) .0720(2) .5621(4)
O(6) -.0515(4) .0805(2) .8521(4)
O(7) -.5127(4) .0181(2) .3421(4)
O(8) -.1924(4) .0222(2) .0553(4)
O(9) .1027(3) .0756(2) .6979(4)
O(10) -.2603(3) .0482(2) .5902(4)
O(11) -.3294(4) .0232(2) .2224(4)
O(12) .0336(3) .0471(2) .3154(4)
O(13) -.1050(3) .0508(2) .4564(3)
N(1) -.2369(5) .2063(3) .9020(6)
N(2) .2002(5) .0726(3) .1715(5)
C(11) -.3573(6) .1568(3) .8108(6)
C(12) -.4549(7) .1567(4) .8732(7)
C(13) -.4181(6) .1892(4) .6599(7)
C(21) .2030(6) .1552(3) .1326(6)
C(22) .2919(7) .1644(4) .0599(8)
C(23) .2435(9) .2036(4) .2595(8)
H(11) -.1955 .1878 .9970
H(12) -.1719 .2055 .8654
H(13) -.2658 .2581 .9012
H(21) .1406 .0648 .2130
H(22) .1732 .0401 .0901
H(23) .2892 .0573 .2393
H(111) -.3254 .1046 .8106
H(121) -.4853 .2075 .8752
H(122) -.5305 .1245 .8179
H(123) -.4129 .1367 .9683
H(131) -.4461 .2405 .6604
H(132) -.3533 .1877 .6235
H(133) -.4939 .1583 .6001
H(211) .1112 .1695 .0659
H(221) .3808 .1494 .1222
H(222) .2596 .1327 -.0237
H(223) .2917 .2169 .0318
H(231) .3313 .1895 .3272
H(232) .2438 .2569 .2348
H(233) .1824 .1975 .2998
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mo(1) O(5) 105.8(2) no
O(1) Mo(1) O(9) 101.6(2) no
O(1) Mo(1) O(12) 100.9(2) no
O(1) Mo(1) O(13) 98.6(2) no
O(1) Mo(1) O(13) 172.9(2) no
O(5) Mo(1) O(9) 97.4(2) no
O(5) Mo(1) O(12) 95.8(2) no
O(5) Mo(1) O(13) 155.5(2) no
O(5) Mo(1) O(13) 81.30(10) no
O(9) Mo(1) O(12) 149.70(10) no
O(9) Mo(1) O(13) 79.00(10) no
O(9) Mo(1) O(13) 77.50(10) no
O(12) Mo(1) O(13) 77.70(10) no
O(12) Mo(1) O(13) 77.70(10) no
O(13) Mo(1) O(13) 74.20(10) no
O(2) Mo(2) O(6) 105.0(2) no
O(2) Mo(2) O(9) 99.3(2) no
O(2) Mo(2) O(10) 102.0(2) no
O(2) Mo(2) O(12) 165.1(2) no
O(2) Mo(2) O(13) 94.6(2) no
O(6) Mo(2) O(9) 100.8(2) no
O(6) Mo(2) O(10) 99.9(2) no
O(6) Mo(2) O(12) 88.7(2) no
O(6) Mo(2) O(13) 160.3(2) no
O(9) Mo(2) O(10) 145.20(10) no
O(9) Mo(2) O(12) 71.90(10) no
O(9) Mo(2) O(13) 73.50(10) no
O(10) Mo(2) O(12) 80.90(10) no
O(10) Mo(2) O(13) 77.60(10) no
O(12) Mo(2) O(13) 71.50(10) no
O(3) Mo(3) O(5) 161.8(2) no
O(3) Mo(3) O(7) 104.9(2) no
O(3) Mo(3) O(10) 98.2(2) no
O(3) Mo(3) O(11) 97.1(2) no
O(3) Mo(3) O(13) 92.2(2) no
O(5) Mo(3) O(7) 93.4(2) no
O(5) Mo(3) O(10) 76.70(10) no
O(5) Mo(3) O(11) 77.80(10) no
O(5) Mo(3) O(13) 96.60(10) no
O(7) Mo(3) O(10) 106.5(2) no
O(7) Mo(3) O(11) 103.2(2) no
O(7) Mo(3) O(13) 162.9(2) no
O(10) Mo(3) O(11) 141.60(10) no
O(10) Mo(3) O(13) 72.50(10) no
O(11) Mo(3) O(13) 71.90(10) no
O(4) Mo(4) O(8) 104.3(2) no
O(4) Mo(4) O(9) 164.7(2) no
O(4) Mo(4) O(11) 102.4(2) no
O(4) Mo(4) O(12) 97.8(2) no
O(4) Mo(4) O(13) 94.9(2) no
O(8) Mo(4) O(9) 88.3(2) no
O(8) Mo(4) O(11) 102.3(2) no
O(8) Mo(4) O(12) 98.0(2) no
O(8) Mo(4) O(13) 160.0(2) no
O(9) Mo(4) O(11) 82.90(10) no
O(9) Mo(4) O(12) 71.50(10) no
O(9) Mo(4) O(13) 71.90(10) no
O(11) Mo(4) O(12) 146.70(10) no
O(11) Mo(4) O(13) 78.50(10) no
O(12) Mo(4) O(13) 73.60(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) O(1) 1.684(4) yes
Mo(1) O(5) 1.748(4) no
Mo(1) O(9) 1.945(3) no
Mo(1) O(12) 1.969(3) no
Mo(1) O(13) 2.125(3) no
Mo(1) O(13) 2.385(4) no
Mo(2) O(2) 1.687(4) no
Mo(2) O(6) 1.697(4) no
Mo(2) O(9) 1.978(3) no
Mo(2) O(10) 1.895(4) no
Mo(2) O(13) 2.330(3) no
Mo(2) O(12) 2.375(4) no
Mo(3) O(3) 1.712(4) no
Mo(3) O(7) 1.694(4) no
Mo(3) O(10) 1.919(4) no
Mo(3) O(11) 1.914(4) no
Mo(3) O(13) 2.519(3) no
Mo(3) O(5)i 2.330(3) no
Mo(4) O(4) 1.710(4) no
Mo(4) O(8) 1.700(4) no
Mo(4) O(11) 1.882(4) no
Mo(4) O(12) 2.000(4) no
Mo(4) O(13) 2.277(3) no
Mo(4) O(9)i 2.376(4) no
O(1) O(5) 2.736(5) no
O(1) O(9) 2.816(5) no
O(1) O(12) 2.820(5) no
O(1) O(13) 2.901(5) no
O(5) O(9) 2.777(5) no
O(5) O(12) 2.763(5) no
O(5) O(13) 2.735(5) no
O(9) O(13) 2.593(5) no
O(9) O(13)i 2.732(5) no
O(12) O(13) 2.571(5) no
O(12) O(13)i 2.750(5) no
O(13) O(13)i 2.729(7) no
O(2) O(6) 2.684(6) no
O(2) O(9) 2.800(5) no
O(2) O(10) 2.787(5) no
O(2) O(13) 2.984(5) no
O(6) O(9) 2.837(5) no
O(6) O(10) 2.752(5) no
O(6) O(12)i 2.889(5) no
O(9) O(13) 2.593(5) no
O(9) O(12)i 2.575(5) no
O(10) O(13) 2.669(5) no
O(10) O(12)i 2.794(5) no
O(13) O(12)i 2.750(5) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(1) O(2) 2.984(7) 3_555 yes
N(1) O(3) 2.868(7) 3_555 yes
N(1) O(4) 3.107(7) 1_556 yes
N(1) O(6) 3.195(6) . yes
N(2) O(6) 3.073(6) 2_556 yes
N(2) O(7) 3.025(6) 1_655 yes
N(2) O(8) 2.867(6) 2_555 yes
N(2) O(10) 3.100(6) 2_556 yes
N(2) O(12) 2.901(6) . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057050
