#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000368.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_4000368
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C32 H78 Mo2 N4 O8 Si2'
_chemical_formula_sum            'C32 H78 Mo2 N4 O8 Si2'
_chemical_formula_weight         895.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5645(2)
_cell_length_b                   16.1754(2)
_cell_length_c                   29.7612(7)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.75
_cell_volume                     4604.2(2)
_diffrn_ambient_temperature      151(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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10098
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.93472
_exptl_absorpt_correction_T_min  0.54533
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0818
_reflns_number_observed          2703
_reflns_number_total             3811
_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^)+(0.0511P)^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^)+(0.0511P)^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/c
_cod_database_code               4000368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.17075(3) 0.25349(2) 0.026762(9) 0.01679(11) Uani 1 d . .
Si1 Si 0.30201(10) 0.28142(6) 0.13155(3) 0.0164(2) Uani 1 d . .
N1 N 0.0335(3) 0.3284(2) 0.00033(10) 0.0228(7) Uani 1 d . .
N2 N 0.1115(3) 0.1397(2) 0.02894(9) 0.0225(7) Uani 1 d . .
O1 O 0.2673(2) 0.29908(14) 0.07956(7) 0.0204(6) Uani 1 d . .
O2 O 0.2008(2) 0.20530(14) 0.14578(7) 0.0197(5) Uani 1 d . .
O3 O 0.4626(2) 0.25271(13) 0.14121(7) 0.0203(5) Uani 1 d . .
O4 O 0.2791(2) 0.36391(14) 0.16177(7) 0.0205(6) Uani 1 d . .
C1 C 0.0281(4) 0.3751(2) -0.04197(12) 0.0350(10) Uani 1 d . .
H1A H 0.1151(4) 0.3665(2) -0.05852(12) 0.052 Uiso 1 calc R .
H1B H 0.0169(4) 0.4341(2) -0.03542(12) 0.052 Uiso 1 calc R .
H1C H -0.0512(4) 0.3559(2) -0.06020(12) 0.052 Uiso 1 calc R .
C2 C -0.0955(4) 0.3402(2) 0.02575(14) 0.0365(10) Uani 1 d . .
H2A H -0.0902(4) 0.3087(2) 0.05383(14) 0.055 Uiso 1 calc R .
H2B H -0.1754(4) 0.3209(2) 0.00783(14) 0.055 Uiso 1 calc R .
H2C H -0.1073(4) 0.3991(2) 0.03261(14) 0.055 Uiso 1 calc R .
C3 C 0.1500(4) 0.0671(2) 0.00167(12) 0.0309(9) Uani 1 d . .
H3A H 0.2299(4) 0.0810(2) -0.01730(12) 0.046 Uiso 1 calc R .
H3B H 0.0705(4) 0.0510(2) -0.01736(12) 0.046 Uiso 1 calc R .
H3C H 0.1751(4) 0.0211(2) 0.02156(12) 0.046 Uiso 1 calc R .
C4 C -0.0079(4) 0.1207(2) 0.05766(13) 0.0314(10) Uani 1 d . .
H4A H -0.0318(4) 0.1695(2) 0.07549(13) 0.047 Uiso 1 calc R .
H4B H 0.0165(4) 0.0749(2) 0.07782(13) 0.047 Uiso 1 calc R .
H4C H -0.0881(4) 0.1049(2) 0.03890(13) 0.047 Uiso 1 calc R .
C5 C 0.2072(4) 0.1471(2) 0.18280(11) 0.0211(8) Uani 1 d . .
C6 C 0.0608(4) 0.1135(2) 0.18812(13) 0.0351(10) Uani 1 d . .
H6A H -0.0025(4) 0.1586(2) 0.19629(13) 0.053 Uiso 1 calc R .
H6B H 0.0605(4) 0.0714(2) 0.21181(13) 0.053 Uiso 1 calc R .
H6C H 0.0296(4) 0.0888(2) 0.15973(13) 0.053 Uiso 1 calc R .
C7 C 0.3078(4) 0.0785(2) 0.17012(14) 0.0371(10) Uani 1 d . .
H7A H 0.4020(4) 0.1015(2) 0.16681(14) 0.056 Uiso 1 calc R .
H7B H 0.2777(4) 0.0536(2) 0.14164(14) 0.056 Uiso 1 calc R .
H7C H 0.3086(4) 0.0363(2) 0.19371(14) 0.056 Uiso 1 calc R .
C8 C 0.2544(4) 0.1903(2) 0.22580(12) 0.0358(10) Uani 1 d . .
H8A H 0.3493(4) 0.2118(2) 0.22193(12) 0.054 Uiso 1 calc R .
H8B H 0.2535(4) 0.1508(2) 0.25075(12) 0.054 Uiso 1 calc R .
H8C H 0.1907(4) 0.2361(2) 0.23236(12) 0.054 Uiso 1 calc R .
C9 C 0.5910(3) 0.2999(2) 0.14144(12) 0.0233(8) Uani 1 d . .
C10 C 0.7070(4) 0.2368(2) 0.13857(14) 0.0330(10) Uani 1 d . .
H10A H 0.7031(4) 0.2000(2) 0.16470(14) 0.049 Uiso 1 calc R .
H10B H 0.7975(4) 0.2652(2) 0.13814(14) 0.049 Uiso 1 calc R .
H10C H 0.6956(4) 0.2043(2) 0.11101(14) 0.049 Uiso 1 calc R .
C11 C 0.6013(4) 0.3484(2) 0.18540(13) 0.0333(10) Uani 1 d . .
H11A H 0.5253(4) 0.3889(2) 0.18666(13) 0.050 Uiso 1 calc R .
H11B H 0.6915(4) 0.3771(2) 0.18690(13) 0.050 Uiso 1 calc R .
H11C H 0.5937(4) 0.3102(2) 0.21083(13) 0.050 Uiso 1 calc R .
C12 C 0.5935(4) 0.3585(2) 0.10125(14) 0.0373(10) Uani 1 d . .
H12A H 0.5174(4) 0.3987(2) 0.10390(14) 0.056 Uiso 1 calc R .
H12B H 0.5814(4) 0.3267(2) 0.07345(14) 0.056 Uiso 1 calc R .
H12C H 0.6832(4) 0.3877(2) 0.10058(14) 0.056 Uiso 1 calc R .
C13 C 0.1684(4) 0.4242(2) 0.16213(12) 0.0234(8) Uani 1 d . .
C14 C 0.1817(4) 0.4685(3) 0.20752(13) 0.0386(11) Uani 1 d . .
H14A H 0.1678(4) 0.4286(3) 0.23189(13) 0.058 Uiso 1 calc R .
H14B H 0.1107(4) 0.5121(3) 0.20939(13) 0.058 Uiso 1 calc R .
H14C H 0.2750(4) 0.4931(3) 0.21030(13) 0.058 Uiso 1 calc R .
C15 C 0.1895(5) 0.4844(2) 0.12402(14) 0.0441(11) Uani 1 d . .
H15A H 0.2812(5) 0.5109(2) 0.12722(14) 0.066 Uiso 1 calc R .
H15B H 0.1161(5) 0.5267(2) 0.12478(14) 0.066 Uiso 1 calc R .
H15C H 0.1849(5) 0.4548(2) 0.09532(14) 0.066 Uiso 1 calc R .
C16 C 0.0272(4) 0.3814(2) 0.15861(15) 0.0394(11) Uani 1 d . .
H16A H 0.0167(4) 0.3428(2) 0.18374(15) 0.059 Uiso 1 calc R .
H16B H 0.0213(4) 0.3510(2) 0.13019(15) 0.059 Uiso 1 calc R .
H16C H -0.0474(4) 0.4228(2) 0.15965(15) 0.059 Uiso 1 calc R .
