#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000373.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_4000373
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C44 H102 Mo2 N2 O16 P2 Si2'
_chemical_formula_sum            'C44 H102 Mo2 N2 O16 P2 Si2'
_chemical_formula_weight         1225.28
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.907(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7641(13)
_cell_length_b                   20.947(2)
_cell_length_c                   10.0739(8)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.75
_cell_volume                     3182.8(4)
_diffrn_ambient_temperature      129(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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7116
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.96223
_exptl_absorpt_correction_T_min  0.59185
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)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         0.1027
_reflns_number_observed          2046
_reflns_number_total             2697
_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^)+(0.0669P)^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^)+(0.0669P)^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      C2/m
_cod_database_code               4000373
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'
'-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_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 0.07309(3) 0.0000 0.51483(5) 0.0156(2) Uani 1 d S .
P1 P 0.0000 0.13917(7) 0.5000 0.0194(4) Uani 1 d S .
Si1 Si 0.24666(11) 0.0000 0.7909(2) 0.0301(5) Uani 1 d S .
N1 N 0.0827(3) 0.0000 0.3272(4) 0.0177(11) Uani 1 d S .
O1 O 0.1434(2) 0.0000 0.7149(4) 0.0167(9) Uani 1 d S .
O2 O 0.2760(3) -0.0807(3) 0.8485(6) 0.0184(12) Uani 0.50 d P .
O2A O 0.2798(3) -0.0376(2) 0.9273(5) 0.0182(12) Uani 0.50 d P .
O3 O 0.2986(2) 0.0000 0.6750(4) 0.0244(10) Uani 1 d S .
O4 O 0.0843(2) 0.10002(12) 0.5310(3) 0.0192(6) Uani 1 d . .
O5 O -0.0113(2) 0.18349(13) 0.3705(3) 0.0294(8) Uani 1 d . .
C1 C 0.0249(4) 0.0000 0.1853(6) 0.0271(15) Uani 1 d S .
H1A H -0.0371(4) 0.0000 0.1860(6) 0.041 Uiso 1 calc SR .
H1B H 0.0365(4) -0.0382 0.1371(6) 0.041 Uiso 0.50 calc PR .
H1C H 0.0365(4) 0.0382 0.1371(6) 0.041 Uiso 0.50 calc PR .
C2 C 0.1757(4) 0.0000 0.3294(6) 0.030(2) Uani 1 d S .
H2A H 0.2135(4) 0.0000 0.4257(6) 0.045 Uiso 1 calc SR .
H2B H 0.1880(4) 0.0382 0.2820(6) 0.045 Uiso 0.50 calc PR .
H2C H 0.1880(4) -0.0382 0.2820(6) 0.045 Uiso 0.50 calc PR .
C3 C 0.2579(3) -0.1109(2) 0.9495(5) 0.0354(12) Uani 1 d . .
C4 C 0.2610(7) -0.1881(5) 0.9173(11) 0.043(3) Uiso 0.50 d P .
H4A H 0.2207(7) -0.1974(5) 0.8251(11) 0.064 Uiso 0.50 calc PR .
H4B H 0.2425(7) -0.2123(5) 0.9874(11) 0.064 Uiso 0.50 calc PR .
H4C H 0.3215(7) -0.2003(5) 0.9203(11) 0.064 Uiso 0.50 calc PR .
C4A C 0.2809(7) -0.1426(5) 0.8267(11) 0.046(3) Uiso 0.50 d P .
H4A1 H 0.2311(7) -0.1376(5) 0.7424(11) 0.069 Uiso 0.50 calc PR .
H4A2 H 0.2924(7) -0.1882(5) 0.8461(11) 0.069 Uiso 0.50 calc PR .
H4A3 H 0.3339(7) -0.1224(5) 0.8132(11) 0.069 Uiso 0.50 calc PR .
C5 C 0.1632(3) -0.1081(2) 0.9499(5) 0.0408(13) Uani 1 d . .
H5A H 0.1245(3) -0.1076(2) 0.8541(5) 0.061 Uiso 1 calc R .
H5B H 0.1534(3) -0.0693(2) 0.9977(5) 0.061 Uiso 1 calc R .
H5C H 0.1496(3) -0.1457(2) 0.9980(5) 0.061 Uiso 1 calc R .
C6 C 0.3226(4) -0.1119(3) 1.0895(6) 0.063(2) Uani 1 d . .
H6A H 0.3829(4) -0.1137(3) 1.0810(6) 0.095 Uiso 1 calc R .
H6B H 0.3119(4) -0.1495(3) 1.1403(6) 0.095 Uiso 1 calc R .
H6C H 0.3157(4) -0.0732(3) 1.1400(6) 0.095 Uiso 1 calc R .
C7 C 0.3898(4) 0.0000 0.6769(7) 0.032(2) Uani 1 d S .
C8 C 0.4531(4) 0.0000 0.8236(7) 0.041(2) Uani 1 d S .
H8A H 0.4334(4) 0.0317 0.8799(7) 0.062 Uiso 0.50 calc PR .
H8B H 0.5130(4) 0.0107 0.8204(7) 0.062 Uiso 0.50 calc PR .
H8C H 0.4535(4) -0.0424 0.8649(7) 0.062 Uiso 0.50 calc PR .
C9 C 0.3944(6) 0.0717(5) 0.6193(10) 0.033(2) Uiso 0.50 d P .
H9A H 0.3799(6) 0.1025(5) 0.6827(10) 0.050 Uiso 0.50 calc PR .
H9B H 0.3517(6) 0.0760(5) 0.5270(10) 0.050 Uiso 0.50 calc PR .
H9C H 0.4543(6) 0.0802(5) 0.6132(10) 0.050 Uiso 0.50 calc PR .
C9A C 0.4110(7) 0.0444(5) 0.5834(10) 0.035(2) Uiso 0.50 d P .
H9A1 H 0.4041(7) 0.0880(5) 0.6136(10) 0.053 Uiso 0.50 calc PR .
H9A2 H 0.3710(7) 0.0377(5) 0.4898(10) 0.053 Uiso 0.50 calc PR .
H9A3 H 0.4724(7) 0.0377(5) 0.5826(10) 0.053 Uiso 0.50 calc PR .
C10 C 0.0583(3) 0.2211(2) 0.3332(5) 0.0413(13) Uani 1 d . .
C11 C 0.1179(4) 0.2547(2) 0.4586(6) 0.053(2) Uani 1 d . .
H11A H 0.0824(4) 0.2835(2) 0.4976(6) 0.079 Uiso 1 calc R .
H11B H 0.1628(4) 0.2793(2) 0.4310(6) 0.079 Uiso 1 calc R .
H11C H 0.1471(4) 0.2230(2) 0.5286(6) 0.079 Uiso 1 calc R .
C12 C 0.1094(4) 0.1759(3) 0.2686(7) 0.071(2) Uani 1 d . .
H12A H 0.0686(4) 0.1551(3) 0.1879(7) 0.106 Uiso 1 calc R .
H12B H 0.1385(4) 0.1434(3) 0.3367(7) 0.106 Uiso 1 calc R .
H12C H 0.1542(4) 0.1998(3) 0.2391(7) 0.106 Uiso 1 calc R .
C13 C 0.0040(4) 0.2692(3) 0.2281(6) 0.069(2) Uani 1 d . .
H13A H -0.0281(4) 0.2976(3) 0.2742(6) 0.104 Uiso 1 calc R .
H13B H -0.0385(4) 0.2463(3) 0.1526(6) 0.104 Uiso 1 calc R .
H13C H 0.0439(4) 0.2945(3) 0.1903(6) 0.104 Uiso 1 calc R .
