#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100993.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_1100993
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full               'Chemistry Letters'
_chemical_formula_moiety         'Mo36 O126, 4(C5 N2), 20(O)'
_chemical_formula_sum            'C20 Mo36 N8 O138'
_chemical_formula_weight         6014.12
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.403(4)
_cell_angle_beta                 104.677(3)
_cell_angle_gamma                106.473(3)
_cell_formula_units_Z            1
_cell_length_a                   14.821(3)
_cell_length_b                   14.969(3)
_cell_length_c                   17.694(4)
_cell_measurement_reflns_used    6917
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.255
_cell_measurement_theta_min      2.425
_cell_volume                     3539.6(13)
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18502
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.1014
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+119.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                11024
_reflns_number_total             13165
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             8000015
_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_database_code               1100993
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
Mo11 Mo 0.24778(7) 0.12424(7) 0.07135(6) 0.0190(2) Uani 1 1 d . . .
Mo12 Mo 0.47451(7) 0.14379(7) 0.26038(6) 0.0172(2) Uani 1 1 d . . .
Mo13 Mo 0.38134(7) 0.17521(7) 0.44450(6) 0.0170(2) Uani 1 1 d . . .
Mo14 Mo 0.09275(7) 0.10090(8) 0.36602(6) 0.0179(2) Uani 1 1 d . . .
Mo15 Mo 0.02547(8) 0.12177(9) 0.14783(6) 0.0247(2) Uani 1 1 d . . .
Mo16 Mo 0.24370(7) 0.11103(7) 0.25473(6) 0.0153(2) Uani 1 1 d . . .
Mo17 Mo 0.00012(8) 0.14434(9) -0.06021(7) 0.0299(3) Uani 1 1 d . . .
Mo18 Mo 0.64822(7) 0.21323(8) 0.47880(6) 0.0225(2) Uani 1 1 d . . .
Mo21 Mo 0.36959(7) 0.32085(7) 0.04004(6) 0.0179(2) Uani 1 1 d . . .
Mo22 Mo 0.60765(7) 0.33615(7) 0.22503(6) 0.0165(2) Uani 1 1 d . . .
Mo23 Mo 0.66938(7) 0.57886(8) 0.36858(6) 0.0193(2) Uani 1 1 d . . .
Mo24 Mo 0.53033(7) 0.73132(8) 0.26004(6) 0.0190(2) Uani 1 1 d . . .
Mo25 Mo 0.30090(7) 0.54650(8) 0.10629(6) 0.0221(2) Uani 1 1 d . . .
Mo26 Mo 0.51504(7) 0.50700(7) 0.18405(6) 0.0161(2) Uani 1 1 d . . .
Mo27 Mo 0.11936(8) 0.35697(9) -0.07312(7) 0.0268(3) Uani 1 1 d . . .
Mo28 Mo 0.79058(7) 0.40966(8) 0.44171(6) 0.0210(2) Uani 1 1 d . . .
Mo31 Mo 0.37475(7) 0.32217(7) 0.23393(5) 0.0145(2) Uani 1 1 d . . .
Mo41 Mo 0.77481(7) 0.86050(8) 0.41627(6) 0.0210(2) Uani 1 1 d . . .
O101 O 0.3437(6) 0.1566(6) 0.1940(5) 0.0183(17) Uani 1 1 d . . .
O201 O 0.4819(6) 0.3618(6) 0.1561(4) 0.0177(16) Uani 1 1 d . . .
O102 O 0.3839(6) 0.1420(6) 0.3276(5) 0.0174(16) Uani 1 1 d . . .
O202 O 0.6136(6) 0.4691(6) 0.2655(5) 0.0192(17) Uani 1 1 d . . .
O103 O 0.2423(5) 0.1286(6) 0.3667(4) 0.0177(17) Uani 1 1 d . . .
O203 O 0.5820(6) 0.6142(6) 0.2786(5) 0.0201(17) Uani 1 1 d . . .
O104 O 0.1089(6) 0.1101(6) 0.2577(5) 0.0223(18) Uani 1 1 d . . .
O204 O 0.4489(6) 0.6095(6) 0.1711(5) 0.0182(17) Uani 1 1 d . . .
O105 O 0.1697(5) 0.1208(6) 0.1472(5) 0.0180(17) Uani 1 1 d . . .
O205 O 0.3863(6) 0.4517(6) 0.0962(5) 0.0208(17) Uani 1 1 d . . .
O106 O 0.1540(7) 0.1309(7) -0.0046(5) 0.028(2) Uani 1 1 d . . .
O206 O 0.2610(6) 0.3110(6) -0.0288(5) 0.0230(18) Uani 1 1 d . . .
O107 O -0.0104(7) 0.1040(7) 0.0373(6) 0.034(2) Uani 1 1 d . . .
O207 O 0.1980(7) 0.4590(7) 0.0210(6) 0.033(2) Uani 1 1 d . . .
O108 O 0.5720(6) 0.1662(6) 0.3485(5) 0.0245(19) Uani 1 1 d . . .
O208 O 0.6991(6) 0.3480(6) 0.3135(5) 0.0217(18) Uani 1 1 d . . .
O109 O 0.5100(6) 0.1771(7) 0.4769(5) 0.0255(19) Uani 1 1 d . . .
O209 O 0.7595(6) 0.5199(6) 0.4094(5) 0.0263(19) Uani 1 1 d . . .
O111 O 0.2485(7) 0.0121(6) 0.0485(5) 0.029(2) Uani 1 1 d . . .
O211 O 0.4565(7) 0.3447(7) -0.0094(5) 0.027(2) Uani 1 1 d . . .
O012 O 0.2929(6) 0.2868(6) 0.1288(5) 0.0193(17) Uani 1 1 d . . .
O013 O 0.3578(6) 0.1913(6) 0.0395(5) 0.0195(17) Uani 1 1 d . . .
O121 O 0.4433(7) 0.0253(7) 0.2186(6) 0.031(2) Uani 1 1 d . . .
O221 O 0.6671(7) 0.3501(7) 0.1553(5) 0.027(2) Uani 1 1 d . . .
O022 O 0.4919(5) 0.3038(6) 0.2895(4) 0.0154(16) Uani 1 1 d . . .
O023 O 0.5428(6) 0.2006(6) 0.1918(5) 0.0195(17) Uani 1 1 d . . .
O131 O 0.3507(7) 0.0113(6) 0.4175(6) 0.028(2) Uani 1 1 d . . .
O231 O 0.7841(7) 0.6285(7) 0.2954(6) 0.033(2) Uani 1 1 d . . .
O132 O 0.3970(7) 0.2931(7) 0.4530(5) 0.029(2) Uani 1 1 d . . .
O232 O 0.5818(7) 0.5354(7) 0.4122(5) 0.032(2) Uani 1 1 d . . .
O133 O 0.3346(6) 0.1484(7) 0.5231(5) 0.0247(19) Uani 1 1 d . . .
O233 O 0.7246(7) 0.6981(6) 0.4195(5) 0.0262(19) Uani 1 1 d . . .
O141 O 0.0512(7) -0.0204(6) 0.3493(6) 0.030(2) Uani 1 1 d . . .
O241 O 0.6281(7) 0.7398(7) 0.1749(6) 0.034(2) Uani 1 1 d . . .
O142 O 0.1681(7) 0.2791(7) 0.3933(6) 0.034(2) Uani 1 1 d . . .
O242 O 0.4655(7) 0.7128(7) 0.3263(5) 0.030(2) Uani 1 1 d . . .
O143 O -0.0116(7) 0.1316(9) 0.3505(6) 0.038(3) Uani 1 1 d . . .
O243 O 0.4791(7) 0.8010(7) 0.2077(6) 0.032(2) Uani 1 1 d . . .
O144 O 0.1449(6) 0.1344(7) 0.4788(5) 0.0259(19) Uani 1 1 d . . .
O244 O 0.6547(6) 0.8157(6) 0.3271(5) 0.0232(18) Uani 1 1 d . . .
O251 O 0.3536(7) 0.5742(7) -0.0034(6) 0.031(2) Uani 1 1 d . . .
O152 O 0.0642(9) 0.2423(8) 0.1758(6) 0.042(3) Uani 1 1 d . . .
O252 O 0.2640(7) 0.5158(9) 0.1839(7) 0.046(3) Uani 1 1 d . . .
O153 O -0.0828(8) 0.0859(11) 0.1664(7) 0.058(4) Uani 1 1 d . . .
O253 O 0.2813(7) 0.6537(7) 0.1058(6) 0.033(2) Uani 1 1 d . . .
O161 O 0.2242(6) -0.0074(6) 0.2302(5) 0.0231(18) Uani 1 1 d . . .
O261 O 0.5878(6) 0.5321(6) 0.1263(5) 0.0227(18) Uani 1 1 d . . .
O162 O 0.2910(6) 0.2785(6) 0.2842(5) 0.0208(18) Uani 1 1 d . . .
O262 O 0.4107(6) 0.4479(6) 0.2580(5) 0.0177(16) Uani 1 1 d . . .
O171 O -0.0185(7) 0.0345(7) -0.1207(6) 0.036(2) Uani 1 1 d . . .
O271 O 0.1770(7) 0.3961(7) -0.1402(6) 0.035(2) Uani 1 1 d . . .
O072 O 0.0753(7) 0.2827(7) 0.0184(5) 0.034(2) Uani 1 1 d . . .
O173 O -0.1105(7) 0.1632(8) -0.0891(6) 0.043(3) Uani 1 1 d . . .
O273 O 0.0154(7) 0.3885(9) -0.0945(6) 0.042(3) Uani 1 1 d . . .
O074 O 0.0665(7) 0.2218(7) -0.1227(5) 0.035(2) Uani 1 1 d . . .
O181 O 0.6690(7) 0.1074(7) 0.4801(6) 0.036(2) Uani 1 1 d . . .
O281 O 0.9012(6) 0.4242(7) 0.4256(6) 0.031(2) Uani 1 1 d . . .
O082 O 0.6204(6) 0.3565(6) 0.4471(5) 0.0219(18) Uani 1 1 d . . .
O183 O 0.6930(7) 0.2749(8) 0.5754(6) 0.036(2) Uani 1 1 d . . .
O283 O 0.8202(7) 0.4572(7) 0.5415(6) 0.032(2) Uani 1 1 d . . .
O084 O 0.7546(6) 0.2766(6) 0.4419(5) 0.0236(18) Uani 1 1 d . . .
O411 O 0.8506(7) 0.8300(8) 0.3659(6) 0.037(2) Uani 1 1 d . . .
O413 O 0.8022(7) 0.9788(7) 0.4219(6) 0.036(2) Uani 1 1 d . . .
N100 N 1.1897(9) 0.4406(10) 0.3072(7) 0.038(3) Uani 1 1 d . . .
C101 C 1.0996(13) 0.4586(15) 0.2549(12) 0.053(5) Uani 1 1 d . . .
C102 C 1.0106(14) 0.4223(18) 0.2840(13) 0.071(6) Uani 1 1 d . . .
C103 C 0.9172(15) 0.426(2) 0.2180(16) 0.091(9) Uani 1 1 d . . .
C104 C 0.8827(19) 0.333(3) 0.1487(15) 0.097(9) Uani 1 1 d . . .
C105 C 0.857(5) 0.348(6) 0.077(3) 0.29(4) Uani 1 1 d . . .
N106 N 0.905(2) 0.354(3) 0.0266(18) 0.164(16) Uani 1 1 d . . .
N200 N 0.7131(11) 0.1781(11) 0.7881(9) 0.049(4) Uani 1 1 d . . .
C201 C 0.7822(15) 0.2526(12) 0.7639(10) 0.050(4) Uani 1 1 d . . .
C202 C 0.8395(14) 0.2106(13) 0.7208(10) 0.050(4) Uani 1 1 d . . .
C203 C 0.9075(12) 0.2913(12) 0.6935(10) 0.043(4) Uani 1 1 d . . .
C204 C 0.9677(12) 0.2551(13) 0.6472(13) 0.053(5) Uani 1 1 d . . .
C205 C 0.9051(11) 0.1836(11) 0.5682(9) 0.038(4) Uani 1 1 d . . .
N206 N 0.9636(10) 0.1513(11) 0.5240(9) 0.049(3) Uani 1 1 d . . .
O01W O 0.4001(8) 0.5668(9) 0.4178(7) 0.046(3) Uani 1 1 d . . .
O02W O 0.1780(10) 0.1578(13) 0.7934(8) 0.085(6) Uani 1 1 d . . .
O03W O 0.9435(8) 0.6633(8) 0.5126(7) 0.046(3) Uani 1 1 d . . .
O04W O 0.4668(11) 0.9234(9) 0.3658(8) 0.061(4) Uani 1 1 d . . .
O05W O 0.7982(18) 0.1681(19) 0.3095(17) 0.059(7) Uani 0.50 1 d P . .
O06W O 0.627(2) 0.9954(19) 0.317(2) 0.088(12) Uani 0.50 1 d P . .
O07W O 0.733(5) 0.990(3) 0.195(5) 0.25(5) Uani 0.50 1 d P . .
O08W O 0.288(7) 0.839(3) 0.047(5) 0.28(5) Uani 0.50 1 d P . .
