#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101006.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_1101006
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full               'Chemistry Letters'
_chemical_formula_sum            'C44 Mo36 N8 O146'
_chemical_formula_weight         6430.36
_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                67.803(3)
_cell_angle_beta                 68.165(3)
_cell_angle_gamma                81.981(3)
_cell_formula_units_Z            1
_cell_length_a                   16.552(3)
_cell_length_b                   17.108(3)
_cell_length_c                   17.298(3)
_cell_measurement_reflns_used    7635
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.460
_cell_measurement_theta_min      2.0202
_cell_volume                     4210.1(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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22921
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.1313
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         15937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0913
_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)+(0.1223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                9203
_reflns_number_total             15937
_reflns_threshold_expression     >2sigma(I)
_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               1101006
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 0.69346(10) 0.83810(9) 0.00929(11) 0.0095(4) Uani 1 1 d . . .
Mo12 Mo 0.45568(10) 0.82148(9) 0.20372(11) 0.0093(3) Uani 1 1 d . . .
Mo13 Mo 0.50635(10) 0.78467(10) 0.41427(11) 0.0115(4) Uani 1 1 d . . .
Mo14 Mo 0.74922(11) 0.84057(10) 0.34403(11) 0.0122(4) Uani 1 1 d . . .
Mo15 Mo 0.86405(11) 0.80743(10) 0.12172(11) 0.0123(4) Uani 1 1 d . . .
Mo16 Mo 0.64862(10) 0.84394(9) 0.20746(11) 0.0092(4) Uani 1 1 d . . .
Mo17 Mo 0.94108(10) 0.80646(10) -0.10834(11) 0.0114(4) Uani 1 1 d . . .
Mo18 Mo 0.27907(10) 0.75392(10) 0.44037(12) 0.0127(4) Uani 1 1 d . . .
Mo21 Mo 0.64583(10) 0.67572(9) -0.02125(11) 0.0086(3) Uani 1 1 d . . .
Mo22 Mo 0.40945(10) 0.66022(9) 0.17023(11) 0.0096(4) Uani 1 1 d . . .
Mo23 Mo 0.40583(10) 0.44085(9) 0.35021(11) 0.0102(4) Uani 1 1 d . . .
Mo24 Mo 0.60290(11) 0.31196(9) 0.26215(11) 0.0109(4) Uani 1 1 d . . .
Mo25 Mo 0.76727(10) 0.47148(10) 0.06877(11) 0.0105(4) Uani 1 1 d . . .
Mo26 Mo 0.55297(10) 0.50827(9) 0.14828(11) 0.0092(4) Uani 1 1 d . . .
Mo27 Mo 0.89155(11) 0.63836(10) -0.13776(11) 0.0122(4) Uani 1 1 d . . .
Mo28 Mo 0.22846(11) 0.59010(10) 0.40583(12) 0.0131(4) Uani 1 1 d . . .
Mo31 Mo 0.60792(10) 0.66290(9) 0.19530(11) 0.0084(3) Uani 1 1 d . . .
Mo41 Mo 0.60128(11) 0.80320(10) 0.57720(11) 0.0116(4) Uani 1 1 d . . .
O101 O 0.5915(8) 0.8105(7) 0.1386(8) 0.008(3) Uiso 1 1 d . . .
O201 O 0.5412(8) 0.6393(7) 0.1049(8) 0.013(3) Uani 1 1 d . . .
O102 O 0.5205(8) 0.8191(7) 0.2787(9) 0.013(3) Uani 1 1 d . . .
O202 O 0.4408(8) 0.5404(7) 0.2267(8) 0.010(3) Uiso 1 1 d . . .
O103 O 0.6277(8) 0.8304(7) 0.3335(8) 0.008(3) Uiso 1 1 d . . .
O203 O 0.5078(8) 0.4111(7) 0.2581(8) 0.012(3) Uiso 1 1 d . . .
O104 O 0.7636(8) 0.8324(7) 0.2235(8) 0.011(3) Uiso 1 1 d . . .
O204 O 0.6498(8) 0.4211(7) 0.1583(8) 0.011(3) Uiso 1 1 d . . .
O105 O 0.7433(8) 0.8306(7) 0.0978(8) 0.011(3) Uiso 1 1 d . . .
O205 O 0.6610(8) 0.5592(7) 0.0480(8) 0.011(3) Uiso 1 1 d . . .
O106 O 0.7956(8) 0.8304(7) -0.0643(8) 0.011(3) Uiso 1 1 d . . .
O206 O 0.7525(8) 0.6804(8) -0.0915(9) 0.015(3) Uiso 1 1 d . . .
O107 O 0.9171(8) 0.8226(7) 0.0026(8) 0.011(3) Uiso 1 1 d . . .
O207 O 0.8314(8) 0.5363(8) -0.0459(9) 0.018(3) Uani 1 1 d . . .
O108 O 0.3597(8) 0.8010(8) 0.2955(9) 0.016(3) Uiso 1 1 d . . .
O208 O 0.3171(8) 0.6520(8) 0.2632(9) 0.015(3) Uiso 1 1 d . . .
O109 O 0.3897(9) 0.7871(8) 0.4381(8) 0.020(3) Uani 1 1 d . . .
O209 O 0.3053(8) 0.4959(8) 0.3811(9) 0.014(3) Uiso 1 1 d . . .
O111 O 0.6631(8) 0.9413(8) -0.0276(9) 0.017(3) Uiso 1 1 d . . .
O211 O 0.3760(9) 0.6552(8) 0.0928(9) 0.022(3) Uani 1 1 d . . .
O012 O 0.6905(8) 0.6981(7) 0.0790(8) 0.010(3) Uiso 1 1 d . . .
O013 O 0.6230(8) 0.7914(7) -0.0316(9) 0.011(3) Uani 1 1 d . . .
O121 O 0.4530(9) 0.9276(8) 0.1459(9) 0.021(3) Uani 1 1 d . . .
O221 O 0.5856(8) 0.6697(8) -0.0782(9) 0.015(3) Uani 1 1 d . . .
O022 O 0.4891(8) 0.6825(7) 0.2454(8) 0.011(3) Uiso 1 1 d . . .
O023 O 0.4306(8) 0.7793(8) 0.1277(9) 0.017(3) Uani 1 1 d . . .
O131 O 0.4786(10) 0.9347(9) 0.3668(10) 0.030(4) Uani 1 1 d . . .
O231 O 0.3367(8) 0.4043(8) 0.2718(9) 0.018(3) Uani 1 1 d . . .
O132 O 0.5308(9) 0.6803(8) 0.4334(9) 0.019(3) Uani 1 1 d . . .
O232 O 0.4627(8) 0.4753(8) 0.3959(8) 0.016(3) Uani 1 1 d . . .
O133 O 0.5208(8) 0.8035(8) 0.5003(8) 0.015(3) Uani 1 1 d . . .
O233 O 0.3852(8) 0.3359(8) 0.4176(9) 0.016(3) Uani 1 1 d . . .
O141 O 0.7548(9) 0.9466(8) 0.3082(9) 0.020(3) Uiso 1 1 d . . .
O241 O 0.5617(8) 0.3092(8) 0.1395(9) 0.017(3) Uiso 1 1 d . . .
O142 O 0.7250(8) 0.6905(8) 0.3902(9) 0.018(3) Uani 1 1 d . . .
O242 O 0.6335(10) 0.3273(8) 0.3380(10) 0.027(4) Uani 1 1 d . . .
O143 O 0.8513(9) 0.8102(9) 0.3324(10) 0.026(4) Uani 1 1 d . . .
O243 O 0.6858(8) 0.2524(8) 0.2175(9) 0.014(3) Uani 1 1 d . . .
O144 O 0.6922(8) 0.8124(8) 0.4658(9) 0.018(3) Uani 1 1 d . . .
O244 O 0.5114(9) 0.2371(8) 0.3302(9) 0.021(3) Uiso 1 1 d . . .
O151 O 0.8549(9) 0.9552(9) 0.0572(10) 0.023(3) Uiso 1 1 d . . .
O251 O 0.7118(10) 0.4187(9) -0.0105(11) 0.032(4) Uani 1 1 d . . .
O152 O 0.8527(9) 0.6997(9) 0.1675(10) 0.030(4) Uani 1 1 d . . .
O252 O 0.7901(9) 0.5169(8) 0.1303(10) 0.023(3) Uani 1 1 d . . .
O153 O 0.9443(9) 0.8260(10) 0.1517(11) 0.030(4) Uani 1 1 d . . .
O253 O 0.8241(9) 0.3771(8) 0.0886(10) 0.023(3) Uani 1 1 d . . .
O161 O 0.6414(9) 0.9477(8) 0.1647(9) 0.021(3) Uani 1 1 d . . .
O261 O 0.5117(9) 0.4859(8) 0.0869(9) 0.018(3) Uani 1 1 d . . .
O162 O 0.6523(8) 0.6955(7) 0.2550(9) 0.014(3) Uani 1 1 d . . .
O262 O 0.6113(8) 0.5548(7) 0.2308(9) 0.012(3) Uani 1 1 d . . .
O171 O 0.9663(9) 0.9053(8) -0.1825(9) 0.022(3) Uani 1 1 d . . .
O271 O 0.8874(10) 0.6292(9) -0.2291(10) 0.028(4) Uani 1 1 d . . .
O072 O 0.8770(8) 0.6708(7) -0.0079(8) 0.012(3) Uani 1 1 d . . .
O173 O 1.0383(8) 0.7610(8) -0.1150(9) 0.016(3) Uiso 1 1 d . . .
O273 O 0.9919(9) 0.6059(8) -0.1407(10) 0.025(4) Uani 1 1 d . . .
O074 O 0.9083(8) 0.7560(7) -0.1760(9) 0.015(3) Uani 1 1 d . . .
O181 O 0.2228(9) 0.8433(8) 0.4419(9) 0.023(3) Uani 1 1 d . . .
O281 O 0.1491(9) 0.5794(8) 0.3721(10) 0.026(4) Uani 1 1 d . . .
O082 O 0.3584(8) 0.6290(7) 0.4191(8) 0.012(3) Uiso 1 1 d . . .
O183 O 0.2457(10) 0.6889(9) 0.5489(10) 0.030(4) Uani 1 1 d . . .
O283 O 0.1902(10) 0.5422(8) 0.5186(10) 0.027(4) Uani 1 1 d . . .
O084 O 0.2164(8) 0.7040(8) 0.3964(9) 0.015(3) Uani 1 1 d . . .
O411 O 0.5849(8) 0.9086(8) 0.5597(9) 0.015(3) Uani 1 1 d . . .
O413 O 0.6613(9) 0.7736(8) 0.6427(9) 0.022(3) Uiso 1 1 d . . .
N100 N 0.8378(11) 1.2988(10) 0.2674(11) 0.022(4) Uani 1 1 d . . .
C101 C 0.8842(15) 1.2285(14) 0.3255(16) 0.030(5) Uiso 1 1 d . . .
C102 C 0.8530(15) 1.1410(14) 0.3369(17) 0.032(6) Uani 1 1 d . . .
C103 C 0.9038(17) 1.0748(13) 0.3947(15) 0.033(6) Uani 1 1 d . . .
C104 C 0.8837(18) 0.9861(16) 0.4145(19) 0.047(7) Uani 1 1 d . . .
C105 C 0.9330(17) 0.9194(16) 0.4755(17) 0.039(6) Uani 1 1 d . . .
C106 C 0.9278(15) 0.8311(13) 0.4818(16) 0.029(6) Uani 1 1 d . . .
C107 C 0.9724(17) 0.7738(16) 0.5458(18) 0.043(7) Uani 1 1 d . . .
C108 C 0.9944(17) 0.6830(16) 0.5412(18) 0.042(7) Uiso 1 1 d . . .
C109 C 0.9148(19) 0.6303(15) 0.572(2) 0.052(8) Uani 1 1 d . . .
C110 C 0.8757(15) 0.6424(13) 0.4972(17) 0.033(6) Uani 1 1 d . . .
C111 C 0.9392(14) 0.6087(13) 0.4270(15) 0.027(5) Uiso 1 1 d . . .
N112 N 0.9048(13) 0.6295(12) 0.3507(13) 0.035(5) Uiso 1 1 d . . .
N200 N 0.8133(12) 0.2236(11) 1.0617(13) 0.029(4) Uiso 1 1 d . . .
C201 C 0.8532(16) 0.2640(12) 0.9620(14) 0.027(5) Uani 1 1 d . . .
C202 C 0.8446(14) 0.2088(12) 0.9137(15) 0.021(5) Uani 1 1 d . . .
C203 C 0.8697(17) 0.2640(13) 0.8140(14) 0.031(6) Uani 1 1 d . . .
C204 C 0.8965(14) 0.2077(15) 0.7552(15) 0.031(6) Uani 1 1 d . . .
C205 C 0.8271(13) 0.1434(13) 0.7834(16) 0.025(5) Uani 1 1 d . . .
C206 C 0.8568(14) 0.0906(13) 0.7240(15) 0.024(5) Uani 1 1 d . . .
C207 C 0.7917(13) 0.0200(12) 0.7553(13) 0.016(4) Uiso 1 1 d . . .
C208 C 0.8192(14) -0.0394(14) 0.7013(16) 0.026(5) Uani 1 1 d . . .
C209 C 0.7505(13) -0.1051(12) 0.7302(14) 0.021(5) Uiso 1 1 d . . .
C210 C 0.6712(14) -0.0671(13) 0.7011(14) 0.023(5) Uiso 1 1 d . . .
C211 C 0.5868(13) -0.1116(13) 0.7632(16) 0.026(5) Uani 1 1 d . . .
N212 N 0.5546(13) -0.0914(11) 0.8458(14) 0.033(5) Uani 1 1 d . . .
O01W O 0.6381(9) 0.1604(9) 0.1204(11) 0.029(4) Uani 1 1 d . . .
O02W O 0.2158(10) 0.5131(9) 0.2066(11) 0.033(4) Uani 1 1 d . . .
O03W O 0.9966(9) 0.5807(8) 0.0569(11) 0.027(4) Uani 1 1 d . . .
O04W O 0.8632(10) 0.0592(9) 0.1466(11) 0.035(4) Uani 1 1 d . . .
O05W O 0.6091(9) 0.0554(9) 0.2987(11) 0.034(4) Uani 1 1 d . . .
O06W O 0.3870(10) 0.9034(8) 0.9884(11) 0.031(4) Uani 1 1 d . . .
O07W O 0.9770(10) 0.0221(9) 0.8884(11) 0.037(4) Uani 1 1 d . . .
O08W O 0.3768(11) 0.5497(11) 0.5752(10) 0.044(5) Uani 1 1 d . . .
O09W O 0.9909(12) 0.4513(11) 0.7682(12) 0.049(5) Uani 1 1 d . . .
