#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000372.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_4000372
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C36 H84 Mo2 N2 O16 P4, C5 H12'
_chemical_formula_sum            'C41 H96 Mo2 N2 O16 P4'
_chemical_formula_weight         1188.96
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.67060(10)
_cell_length_b                   16.8518(3)
_cell_length_c                   24.3821(3)
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.75
_cell_volume                     6438.77(15)
_diffrn_ambient_temperature      142(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       ω-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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27199
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.92793
_exptl_absorpt_correction_T_min  0.61215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessig, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1103
_refine_ls_wR_factor_obs         0.1018
_reflns_number_observed          3618
_reflns_number_total             5413
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4000372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.20673(2) 0.19797(2) 0.183754(14) 0.01855(12) Uani 1 d . .
P1 P 0.14804(7) 0.32852(6) 0.09969(4) 0.0234(3) Uani 1 d . .
P2 P 0.02876(7) 0.20840(6) 0.26032(4) 0.0250(3) Uani 1 d . .
N1 N 0.2391(2) 0.1381(2) 0.24696(13) 0.0216(8) Uani 1 d . .
O1 O 0.1413(2) 0.24076(15) 0.11201(10) 0.0239(6) Uani 1 d . .
O2 O 0.0626(2) 0.3677(2) 0.11886(11) 0.0272(7) Uani 1 d . .
O3 O 0.1587(2) 0.3447(2) 0.03704(10) 0.0294(7) Uani 1 d . .
O4 O 0.2256(2) 0.36680(15) 0.12709(11) 0.0234(7) Uani 1 d . .
O5 O 0.0935(2) 0.2337(2) 0.21703(11) 0.0239(7) Uani 1 d . .
O6 O 0.0606(2) 0.1733(2) 0.31162(11) 0.0310(7) Uani 1 d . .
O7 O -0.0355(2) 0.1471(2) 0.23381(11) 0.0338(7) Uani 1 d . .
O8 O -0.0242(2) 0.2878(2) 0.26898(11) 0.0296(7) Uani 1 d . .
C1 C 0.1083(3) 0.3100(3) -0.0089(2) 0.0373(12) Uani 1 d . .
C2 C 0.1448(4) 0.3515(3) -0.0589(2) 0.062(2) Uani 1 d . .
H2A H 0.1335(4) 0.4085(3) -0.0564(2) 0.092 Uiso 1 calc R .
H2B H 0.1181(4) 0.3301(3) -0.0921(2) 0.092 Uiso 1 calc R .
H2C H 0.2066(4) 0.3425(3) -0.0605(2) 0.092 Uiso 1 calc R .
C3 C 0.0137(3) 0.3273(3) -0.0004(2) 0.060(2) Uani 1 d . .
H3A H -0.0066(3) 0.2993(3) 0.0323(2) 0.089 Uiso 1 calc R .
H3B H -0.0185(3) 0.3093(3) -0.0325(2) 0.089 Uiso 1 calc R .
H3C H 0.0054(3) 0.3846(3) 0.0045(2) 0.089 Uiso 1 calc R .
C4 C 0.1243(3) 0.2209(3) -0.0106(2) 0.0517(15) Uani 1 d . .
H4A H 0.1000(3) 0.1961(3) 0.0222(2) 0.078 Uiso 1 calc R .
H4B H 0.1859(3) 0.2108(3) -0.0118(2) 0.078 Uiso 1 calc R .
H4C H 0.0973(3) 0.1984(3) -0.0434(2) 0.078 Uiso 1 calc R .
C5 C 0.0453(3) 0.4512(2) 0.1347(2) 0.0333(11) Uani 1 d . .
C6 C -0.0511(3) 0.4582(3) 0.1304(2) 0.0506(14) Uani 1 d . .
H6A H -0.0780(3) 0.4206(3) 0.1558(2) 0.076 Uiso 1 calc R .
H6B H -0.0691(3) 0.4462(3) 0.0928(2) 0.076 Uiso 1 calc R .
H6C H -0.0686(3) 0.5124(3) 0.1399(2) 0.076 Uiso 1 calc R .
C7 C 0.0732(3) 0.4614(3) 0.1934(2) 0.0463(13) Uani 1 d . .
H7A H 0.0426(3) 0.4234(3) 0.2167(2) 0.069 Uiso 1 calc R .
H7B H 0.0605(3) 0.5155(3) 0.2055(2) 0.069 Uiso 1 calc R .
H7C H 0.1348(3) 0.4518(3) 0.1962(2) 0.069 Uiso 1 calc R .
C8 C 0.0898(3) 0.5077(3) 0.0967(2) 0.0531(15) Uani 1 d . .
H8A H 0.0696(3) 0.4990(3) 0.0591(2) 0.080 Uiso 1 calc R .
H8B H 0.1515(3) 0.4986(3) 0.0983(2) 0.080 Uiso 1 calc R .
H8C H 0.0772(3) 0.5624(3) 0.1077(2) 0.080 Uiso 1 calc R .
C9 C -0.0749(3) 0.3067(3) 0.3174(2) 0.0384(12) Uani 1 d . .
C10 C -0.1288(3) 0.2362(3) 0.3350(2) 0.062(2) Uani 1 d . .
H10A H -0.1664(3) 0.2205(3) 0.3048(2) 0.093 Uiso 1 calc R .
H10B H -0.1634(3) 0.2510(3) 0.3669(2) 0.093 Uiso 1 calc R .
H10C H -0.0914(3) 0.1918(3) 0.3446(2) 0.093 Uiso 1 calc R .
C11 C -0.1318(3) 0.3754(3) 0.2980(2) 0.060(2) Uani 1 d . .
H11A H -0.1698(3) 0.3567(3) 0.2688(2) 0.090 Uiso 1 calc R .
H11B H -0.0959(3) 0.4185(3) 0.2840(2) 0.090 Uiso 1 calc R .
H11C H -0.1659(3) 0.3949(3) 0.3289(2) 0.090 Uiso 1 calc R .
C12 C -0.0154(3) 0.3337(3) 0.3625(2) 0.061(2) Uani 1 d . .
H12A H 0.0181(3) 0.3791(3) 0.3496(2) 0.092 Uiso 1 calc R .
H12B H 0.0230(3) 0.2902(3) 0.3724(2) 0.092 Uiso 1 calc R .
H12C H -0.0489(3) 0.3494(3) 0.3947(2) 0.092 Uiso 1 calc R .
C13 C -0.0748(3) 0.1465(3) 0.1792(2) 0.0429(13) Uani 1 d . .
C14 C -0.1579(3) 0.0997(4) 0.1878(2) 0.066(2) Uani 1 d . .
H14A H -0.1954(3) 0.1291(4) 0.2127(2) 0.099 Uiso 1 calc R .
H14B H -0.1447(3) 0.0478(4) 0.2037(2) 0.099 Uiso 1 calc R .
H14C H -0.1866(3) 0.0925(4) 0.1524(2) 0.099 Uiso 1 calc R .
C15 C -0.0153(3) 0.1022(3) 0.1406(2) 0.057(2) Uani 1 d . .
H15A H -0.0048(3) 0.0487(3) 0.1550(2) 0.085 Uiso 1 calc R .
H15B H 0.0389(3) 0.1308(3) 0.1377(2) 0.085 Uiso 1 calc R .
H15C H -0.0417(3) 0.0983(3) 0.1043(2) 0.085 Uiso 1 calc R .
C16 C -0.0930(3) 0.2301(3) 0.1586(2) 0.0551(15) Uani 1 d . .
H16A H -0.1314(3) 0.2571(3) 0.1842(2) 0.083 Uiso 1 calc R .
H16B H -0.1200(3) 0.2272(3) 0.1223(2) 0.083 Uiso 1 calc R .
H16C H -0.0394(3) 0.2598(3) 0.1558(2) 0.083 Uiso 1 calc R .
C20 C 0.2904(3) 0.1521(3) 0.2958(2) 0.0304(11) Uani 1 d . .
H20A H 0.3197(3) 0.2033(3) 0.2925(2) 0.046 Uiso 1 calc R .
H20B H 0.3327(3) 0.1097(3) 0.2997(2) 0.046 Uiso 1 calc R .
H20C H 0.2533(3) 0.1529(3) 0.3282(2) 0.046 Uiso 1 calc R .
C21 C 0.1944(3) 0.0619(2) 0.2505(2) 0.0321(11) Uani 1 d . .
H21A H 0.1604(3) 0.0538(2) 0.2173(2) 0.048 Uiso 1 calc R .
H21B H 0.1567(3) 0.0621(2) 0.2826(2) 0.048 Uiso 1 calc R .
H21C H 0.2361(3) 0.0189(2) 0.2541(2) 0.048 Uiso 1 calc R .
C91 C 0.2645(16) -0.1879(14) -0.0188(10) 0.097(8) Uiso 0.36 d P .
C92 C 0.2455(29) -0.2316(21) -0.0044(8) 0.114(10) Uiso 0.36 d P .
C93 C 0.2097(14) -0.1442(17) 0.0077(10) 0.111(8) Uiso 0.36 d P .
C94 C 0.1874(22) -0.0192(21) 0.0001(14) 0.145(12) Uiso 0.36 d P .
C95 C 0.2186(18) -0.0658(20) -0.0026(12) 0.132(10) Uiso 0.36 d P .
C96 C 0.1556(18) -0.0037(16) 0.0359(11) 0.119(9) Uiso 0.36 d P .
C97 C 0.0952(22) -0.0048(21) 0.0162(14) 0.178(13) Uiso 0.36 d P .
