#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100990.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_1100990
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full               'Chemistry Letters'
_chemical_formula_moiety         'Mo36 O126, 4(C3 N2), 36(O)'
_chemical_formula_sum            'C12 Mo36 N8 O162'
_chemical_formula_weight         6302.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.455(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2137(15)
_cell_length_b                   28.849(3)
_cell_length_c                   19.059(2)
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.361
_cell_measurement_theta_min      2.349
_cell_volume                     7455.2(14)
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42627
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         15490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+60.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                10968
_reflns_number_total             15490
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             8000014
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.57169(6) 0.13343(3) 0.87936(4) 0.01085(17) Uani 1 1 d . . .
Mo12 Mo 0.32922(6) 0.09448(3) 0.71955(4) 0.01054(17) Uani 1 1 d . . .
Mo13 Mo 0.38209(6) -0.02982(3) 0.67189(4) 0.01143(17) Uani 1 1 d . . .
Mo14 Mo 0.61392(6) -0.07676(3) 0.80855(4) 0.01176(18) Uani 1 1 d . . .
Mo15 Mo 0.75308(6) 0.02885(3) 0.91746(4) 0.01241(18) Uani 1 1 d . . .
Mo16 Mo 0.51335(6) 0.02799(3) 0.81791(4) 0.01042(17) Uani 1 1 d . . .
Mo17 Mo 0.84437(6) 0.14170(3) 1.00535(4) 0.01422(18) Uani 1 1 d . . .
Mo18 Mo 0.16357(6) 0.02691(3) 0.54719(4) 0.01247(18) Uani 1 1 d . . .
Mo21 Mo 0.60694(6) 0.21635(3) 0.77384(4) 0.01047(17) Uani 1 1 d . . .
Mo22 Mo 0.36492(6) 0.17639(3) 0.61374(4) 0.01046(17) Uani 1 1 d . . .
Mo23 Mo 0.45779(6) 0.14096(3) 0.45089(4) 0.01119(17) Uani 1 1 d . . .
Mo24 Mo 0.72701(6) 0.17230(3) 0.49204(4) 0.01290(18) Uani 1 1 d . . .
Mo25 Mo 0.82745(6) 0.20411(3) 0.69302(4) 0.01275(18) Uani 1 1 d . . .
Mo26 Mo 0.58504(6) 0.19848(3) 0.59970(4) 0.01028(17) Uani 1 1 d . . .
Mo27 Mo 0.88370(6) 0.22515(3) 0.89393(4) 0.01181(18) Uani 1 1 d . . .
Mo28 Mo 0.19781(6) 0.11405(3) 0.43987(4) 0.01259(18) Uani 1 1 d . . .
Mo31 Mo 0.56309(6) 0.10568(3) 0.70078(4) 0.00968(17) Uani 1 1 d . . .
Mo41 Mo 0.57646(6) 0.15993(3) 0.29482(4) 0.01208(18) Uani 1 1 d . . .
O101 O 0.4772(5) 0.0970(2) 0.7892(3) 0.0138(14) Uani 1 1 d . . .
O201 O 0.5136(5) 0.1839(2) 0.6770(3) 0.0124(14) Uani 1 1 d . . .
O102 O 0.3883(5) 0.0312(2) 0.7322(3) 0.0123(14) Uani 1 1 d . . .
O202 O 0.4496(5) 0.1717(2) 0.5496(3) 0.0139(14) Uani 1 1 d . . .
O103 O 0.4894(5) -0.0335(2) 0.7703(3) 0.0130(14) Uani 1 1 d . . .
O203 O 0.5811(4) 0.1781(2) 0.4998(3) 0.0108(13) Uani 1 1 d . . .
O104 O 0.6357(4) -0.0108(2) 0.8561(3) 0.0112(13) Uani 1 1 d . . .
O204 O 0.7232(5) 0.2004(2) 0.5919(3) 0.0139(14) Uani 1 1 d . . .
O105 O 0.6186(5) 0.0690(2) 0.8803(3) 0.0119(14) Uani 1 1 d . . .
O205 O 0.6786(5) 0.2099(2) 0.7003(3) 0.0134(14) Uani 1 1 d . . .
O106 O 0.6832(5) 0.1496(2) 0.9407(3) 0.0144(14) Uani 1 1 d . . .
O206 O 0.7162(5) 0.2285(2) 0.8426(3) 0.0148(14) Uani 1 1 d . . .
O107 O 0.8052(5) 0.0789(2) 0.9792(3) 0.0172(15) Uani 1 1 d . . .
O207 O 0.8657(5) 0.2244(2) 0.7909(3) 0.0176(15) Uani 1 1 d . . .
O108 O 0.2331(5) 0.0756(2) 0.6439(3) 0.0143(14) Uani 1 1 d . . .
O208 O 0.2672(5) 0.1528(2) 0.5454(3) 0.0152(14) Uani 1 1 d . . .
O109 O 0.2591(5) -0.0118(2) 0.6147(3) 0.0156(14) Uani 1 1 d . . .
O209 O 0.3230(5) 0.1319(2) 0.4277(3) 0.0174(15) Uani 1 1 d . . .
O111 O 0.4939(5) 0.1300(2) 0.9303(4) 0.0175(15) Uani 1 1 d . . .
O211 O 0.5486(5) 0.2683(2) 0.7510(4) 0.0190(15) Uani 1 1 d . . .
O012 O 0.6387(5) 0.1385(2) 0.7839(4) 0.0146(14) Uani 1 1 d . . .
O013 O 0.5287(5) 0.1906(2) 0.8303(3) 0.0160(15) Uani 1 1 d . . .
O121 O 0.2803(5) 0.0967(2) 0.7897(4) 0.0190(15) Uani 1 1 d . . .
O221 O 0.3421(5) 0.2334(2) 0.6120(3) 0.0147(14) Uani 1 1 d . . .
O022 O 0.4286(5) 0.1030(2) 0.6460(3) 0.0123(14) Uani 1 1 d . . .
O023 O 0.3320(5) 0.1593(2) 0.7000(3) 0.0149(14) Uani 1 1 d . . .
O131 O 0.2827(5) -0.0482(3) 0.7542(4) 0.0222(16) Uani 1 1 d . . .
O132 O 0.4518(5) -0.0130(3) 0.6199(4) 0.0204(16) Uani 1 1 d . . .
O232 O 0.5001(5) 0.0885(2) 0.4849(4) 0.0207(16) Uani 1 1 d . . .
O133 O 0.3814(5) -0.0895(2) 0.6643(4) 0.0196(16) Uani 1 1 d . . .
O233 O 0.4814(5) 0.1438(2) 0.3677(3) 0.0158(14) Uani 1 1 d . . .
O141 O 0.5454(6) -0.0884(3) 0.9050(4) 0.0237(17) Uani 1 1 d . . .
O241 O 0.6882(5) 0.2523(2) 0.4653(4) 0.0187(15) Uani 1 1 d . . .
O142 O 0.6566(6) -0.0669(2) 0.7370(4) 0.0238(17) Uani 1 1 d . . .
O242 O 0.7394(6) 0.1157(3) 0.5183(4) 0.0256(17) Uani 1 1 d . . .
O143 O 0.7153(5) -0.0989(2) 0.8729(4) 0.0219(16) Uani 1 1 d . . .
O243 O 0.8471(5) 0.1891(2) 0.5065(3) 0.0183(15) Uani 1 1 d . . .
O144 O 0.5334(5) -0.1279(2) 0.7732(3) 0.0161(15) Uani 1 1 d . . .
O244 O 0.6738(5) 0.1704(2) 0.3916(3) 0.0147(14) Uani 1 1 d . . .
O151 O 0.6751(5) 0.0146(3) 1.0054(4) 0.0233(17) Uani 1 1 d . . .
O251 O 0.7903(6) 0.2839(2) 0.6711(4) 0.0253(17) Uani 1 1 d . . .
O152 O 0.7926(5) 0.0429(2) 0.8448(4) 0.0191(15) Uani 1 1 d . . .
O252 O 0.8367(6) 0.1469(3) 0.7056(4) 0.0264(18) Uani 1 1 d . . .
O153 O 0.8255(5) -0.0170(2) 0.9557(4) 0.0203(16) Uani 1 1 d . . .
O253 O 0.9240(6) 0.2167(3) 0.6616(4) 0.0290(19) Uani 1 1 d . . .
O161 O 0.4565(5) 0.0207(2) 0.8808(3) 0.0166(15) Uani 1 1 d . . .
O261 O 0.5518(5) 0.2534(2) 0.5831(3) 0.0172(15) Uani 1 1 d . . .
O162 O 0.5899(5) 0.0481(2) 0.7261(3) 0.0130(14) Uani 1 1 d . . .
O262 O 0.6197(5) 0.1195(2) 0.6356(3) 0.0125(14) Uani 1 1 d . . .
O171 O 0.8154(6) 0.1477(3) 1.0850(4) 0.0285(18) Uani 1 1 d . . .
O271 O 0.8930(5) 0.2832(2) 0.9123(4) 0.0179(15) Uani 1 1 d . . .
O072 O 0.8445(5) 0.1442(2) 0.8770(3) 0.0127(14) Uani 1 1 d . . .
O173 O 0.9686(5) 0.1352(2) 1.0325(4) 0.0256(17) Uani 1 1 d . . .
O273 O 1.0019(5) 0.2065(2) 0.9220(3) 0.0193(16) Uani 1 1 d . . .
O074 O 0.8397(5) 0.2053(2) 0.9736(4) 0.0181(15) Uani 1 1 d . . .
O181 O 0.0631(5) 0.0173(2) 0.5755(4) 0.0227(16) Uani 1 1 d . . .
O281 O 0.1253(5) 0.1604(2) 0.4049(4) 0.0213(16) Uani 1 1 d . . .
O082 O 0.3084(5) 0.0557(2) 0.5185(3) 0.0126(14) Uani 1 1 d . . .
O183 O 0.1491(5) -0.0072(2) 0.4725(4) 0.0219(16) Uani 1 1 d . . .
O283 O 0.1701(5) 0.0749(2) 0.3708(4) 0.0214(16) Uani 1 1 d . . .
O084 O 0.1281(5) 0.0864(2) 0.5009(3) 0.0143(14) Uani 1 1 d . . .
O411 O 0.5338(6) 0.2152(2) 0.2829(4) 0.0250(17) Uani 1 1 d . . .
O413 O 0.6541(6) 0.1579(2) 0.2436(4) 0.0237(17) Uani 1 1 d . . .
N100 N 0.7789(7) 0.0003(3) 0.7076(5) 0.022(2) Uani 1 1 d . . .
C101 C 0.8274(8) 0.0431(4) 0.6893(6) 0.024(2) Uani 1 1 d . . .
C102 C 0.9370(8) 0.0325(4) 0.6995(6) 0.025(2) Uani 1 1 d . . .
C103 C 0.9919(9) 0.0746(4) 0.6881(6) 0.028(3) Uani 1 1 d . . .
N104 N 0.9496(7) 0.0944(3) 0.6111(5) 0.024(2) Uani 1 1 d . . .
N200 N 0.3245(8) 0.3005(3) 0.7177(5) 0.030(2) Uani 1 1 d . . .
C201 C 0.3108(9) 0.2615(4) 0.7695(6) 0.030(3) Uani 1 1 d . . .
C202 C 0.3774(9) 0.2710(4) 0.8457(6) 0.027(3) Uani 1 1 d . . .
C203 C 0.3672(9) 0.2291(4) 0.8914(7) 0.031(3) Uani 1 1 d . . .
N204 N 0.4399(7) 0.2349(4) 0.9670(5) 0.035(3) Uani 1 1 d . . .
O01W O 0.6471(6) 0.2506(3) 0.9772(4) 0.0275(18) Uani 1 1 d . . .
O02W O 0.6182(6) 0.0051(3) 0.5578(4) 0.0263(17) Uani 1 1 d . . .
O03W O 0.5467(6) 0.8105(3) 0.9035(4) 0.034(2) Uani 1 1 d . . .
O04W O 0.3499(6) 0.9168(3) 0.8980(4) 0.0278(18) Uani 1 1 d . . .
O05W O 0.9832(6) 0.0975(3) 0.8582(4) 0.0305(18) Uani 1 1 d . . .
O06W O 0.3276(5) 0.0768(3) 0.9556(4) 0.0231(17) Uani 1 1 d . . .
O07W O 0.9496(6) 0.9923(3) 0.1043(4) 0.040(2) Uani 1 1 d . . .
O08W O 0.6687(6) 0.3321(3) 0.5484(4) 0.0267(18) Uani 1 1 d . . .
O09W O 0.1360(7) 0.2599(4) 0.6203(5) 0.053(3) Uani 1 1 d . . .
O10W O 0.6041(6) 0.4481(3) 0.6647(5) 0.035(2) Uani 1 1 d . . .
O11W O 0.1697(6) 0.1354(3) 0.9056(4) 0.0332(19) Uani 1 1 d . . .
O12W O 0.2404(7) 0.1633(3) 0.2729(4) 0.037(2) Uani 1 1 d . . .
O13W O 0.1836(7) 0.0137(3) 0.8114(5) 0.043(2) Uani 1 1 d . . .
O14W O 0.1227(7) 0.1913(3) 0.7835(5) 0.049(2) Uani 1 1 d . . .
O15W O 0.1230(7) 0.8889(3) 0.7107(5) 0.046(2) Uani 1 1 d . . .
O16W O 0.5268(7) 0.3695(3) 0.7092(5) 0.051(3) Uani 1 1 d . . .
O17W O 0.9235(8) 0.1049(4) 0.4392(6) 0.072(4) Uani 1 1 d . . .
O18W O 0.0893(8) 0.1635(3) 0.6166(6) 0.058(3) Uani 1 1 d . . .
