#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000371.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_4000371
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C36 H84 O16 N2 P4 Mo2, C6H6'
_chemical_formula_sum            'C42 H90 Mo2 N2 O16 P4'
_chemical_formula_weight         1194.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.2270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6499(2)
_cell_length_b                   19.0944(5)
_cell_length_c                   15.0019(3)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.75
_cell_volume                     2943.59(11)
_diffrn_ambient_temperature      146(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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11772
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.97656
_exptl_absorpt_correction_T_min  0.56089
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0461
_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)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1127
_refine_ls_wR_factor_obs         0.1041
_reflns_number_observed          2682
_reflns_number_total             4200
_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^)+(0.0627P)^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^)+(0.0627P)^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      P2(1)/c
_cod_database_code               4000371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.95954(4) 0.01248(2) 0.42522(3) 0.0345(2) Uani 1 d . .
P1 P 0.88634(15) 0.12870(8) 0.54815(12) 0.0441(4) Uani 1 d . .
P2 P 0.70290(14) -0.02601(7) 0.27646(10) 0.0365(4) Uani 1 d . .
N1 N 1.0860(4) 0.0762(2) 0.4010(3) 0.0385(11) Uani 1 d . .
O1 O 0.8496(3) 0.0968(2) 0.4528(2) 0.0429(10) Uani 1 d . .
O2 O 0.7644(4) 0.1569(2) 0.5755(3) 0.0546(11) Uani 1 d . .
O3 O 0.9717(4) 0.1953(2) 0.5539(3) 0.0574(12) Uani 1 d . .
O4 O 0.9658(3) 0.0773(2) 0.6195(2) 0.0421(10) Uani 1 d . .
O5 O 0.7780(3) -0.0335(2) 0.3764(2) 0.0525(11) Uani 1 d . .
O6 O 0.5810(4) 0.0186(2) 0.2775(3) 0.0683(13) Uani 1 d . .
O7 O 0.6363(4) -0.0971(2) 0.2446(3) 0.0731(14) Uani 1 d . .
O8 O 0.7821(3) 0.0017(2) 0.2166(3) 0.0507(11) Uani 1 d . .
C1 C 0.6597(6) 0.1187(3) 0.6026(4) 0.048(2) Uani 1 d . .
C2 C 0.6946(7) 0.1197(4) 0.7063(5) 0.090(3) Uani 1 d . .
H2A H 0.7023(7) 0.1683(4) 0.7281(5) 0.136 Uiso 1 calc R .
H2B H 0.7778(7) 0.0955(4) 0.7306(5) 0.136 Uiso 1 calc R .
H2C H 0.6266(7) 0.0959(4) 0.7280(5) 0.136 Uiso 1 calc R .
C3 C 0.5397(6) 0.1626(4) 0.5633(5) 0.094(3) Uani 1 d . .
H3A H 0.5183(6) 0.1614(4) 0.4957(5) 0.141 Uiso 1 calc R .
H3B H 0.5565(6) 0.2111(4) 0.5847(5) 0.141 Uiso 1 calc R .
H3C H 0.4666(6) 0.1439(4) 0.5842(5) 0.141 Uiso 1 calc R .
C4 C 0.6471(7) 0.0447(4) 0.5667(5) 0.086(2) Uani 1 d . .
H4A H 0.6243(7) 0.0453(4) 0.4991(5) 0.129 Uiso 1 calc R .
H4B H 0.5787(7) 0.0204(4) 0.5876(5) 0.129 Uiso 1 calc R .
H4C H 0.7300(7) 0.0201(4) 0.5902(5) 0.129 Uiso 1 calc R .
C5 C 0.9362(7) 0.2687(3) 0.5230(5) 0.058(2) Uani 1 d . .
C6 C 0.8497(10) 0.2684(4) 0.4275(5) 0.134(4) Uani 1 d . .
H6A H 0.7675(10) 0.2452(4) 0.4272(5) 0.202 Uiso 1 calc R .
H6B H 0.8923(10) 0.2432(4) 0.3866(5) 0.202 Uiso 1 calc R .
H6C H 0.8321(10) 0.3168(4) 0.4058(5) 0.202 Uiso 1 calc R .
C7 C 0.8728(9) 0.3021(3) 0.5910(6) 0.105(3) Uani 1 d . .
H7A H 0.9332(9) 0.3011(3) 0.6528(6) 0.157 Uiso 1 calc R .
H7B H 0.7936(9) 0.2763(3) 0.5917(6) 0.157 Uiso 1 calc R .
H7C H 0.8504(9) 0.3508(3) 0.5728(6) 0.157 Uiso 1 calc R .
C8 C 1.0645(7) 0.3032(4) 0.5310(6) 0.115(3) Uani 1 d . .
H8A H 1.1165(7) 0.3015(4) 0.5954(6) 0.172 Uiso 1 calc R .
H8B H 1.0506(7) 0.3521(4) 0.5110(6) 0.172 Uiso 1 calc R .
H8C H 1.1107(7) 0.2785(4) 0.4919(6) 0.172 Uiso 1 calc R .
C9 C 0.5199(6) 0.0736(3) 0.2140(4) 0.051(2) Uani 1 d . .
C10 C 0.6091(7) 0.1351(4) 0.2271(7) 0.123(4) Uani 1 d . .
H10A H 0.6276(7) 0.1512(4) 0.2912(7) 0.184 Uiso 1 calc R .
H10B H 0.5679(7) 0.1729(4) 0.1855(7) 0.184 Uiso 1 calc R .
H10C H 0.6906(7) 0.1215(4) 0.2131(7) 0.184 Uiso 1 calc R .
C11 C 0.4842(8) 0.0440(5) 0.1191(5) 0.125(4) Uani 1 d . .
H11A H 0.4256(8) 0.0040(5) 0.1166(5) 0.188 Uiso 1 calc R .
H11B H 0.5630(8) 0.0285(5) 0.1028(5) 0.188 Uiso 1 calc R .
H11C H 0.4403(8) 0.0800(5) 0.0753(5) 0.188 Uiso 1 calc R .
C12 C 0.3954(6) 0.0894(3) 0.2425(5) 0.065(2) Uani 1 d . .
H12A H 0.4178(6) 0.1090(3) 0.3050(5) 0.097 Uiso 1 calc R .
H12B H 0.3457(6) 0.0461(3) 0.2413(5) 0.097 Uiso 1 calc R .
H12C H 0.3429(6) 0.1233(3) 0.1993(5) 0.097 Uiso 1 calc R .
C13 C 0.6729(6) -0.1572(3) 0.2008(4) 0.051(2) Uani 1 d . .
C14 C 0.6343(15) -0.1377(8) 0.1003(11) 0.096(5) Uiso 0.50 d P .
H14A H 0.6975(15) -0.1044(8) 0.0877(11) 0.144 Uiso 0.50 calc PR .
H14B H 0.5477(15) -0.1162(8) 0.0849(11) 0.144 Uiso 0.50 calc PR .
H14C H 0.6324(15) -0.1799(8) 0.0627(11) 0.144 Uiso 0.50 calc PR .
C14A C 0.5571(17) -0.1890(9) 0.1444(13) 0.113(6) Uiso 0.50 d P .
H14D H 0.4901(17) -0.1901(9) 0.1784(13) 0.170 Uiso 0.50 calc PR .
H14E H 0.5765(17) -0.2369(9) 0.1287(13) 0.170 Uiso 0.50 calc PR .
H14F H 0.5256(17) -0.1616(9) 0.0876(13) 0.170 Uiso 0.50 calc PR .
C15 C 0.5913(12) -0.2198(6) 0.2162(9) 0.054(3) Uiso 0.50 d P .
H15A H 0.6299(12) -0.2400(6) 0.2773(9) 0.081 Uiso 0.50 calc PR .
H15B H 0.5892(12) -0.2553(6) 0.1686(9) 0.081 Uiso 0.50 calc PR .
H15C H 0.5024(12) -0.2043(6) 0.2126(9) 0.081 Uiso 0.50 calc PR .
C15A C 0.7209(15) -0.2000(8) 0.2932(11) 0.095(5) Uiso 0.50 d P .
H15D H 0.8001(15) -0.1784(8) 0.3319(11) 0.142 Uiso 0.50 calc PR .
H15E H 0.7396(15) -0.2484(8) 0.2789(11) 0.142 Uiso 0.50 calc PR .
H15F H 0.6530(15) -0.1999(8) 0.3264(11) 0.142 Uiso 0.50 calc PR .
C16 C 0.8188(13) -0.1722(8) 0.2258(11) 0.081(5) Uiso 0.50 d P .
H16A H 0.8651(13) -0.1359(8) 0.2681(11) 0.121 Uiso 0.50 calc PR .
H16B H 0.8493(13) -0.1721(8) 0.1696(11) 0.121 Uiso 0.50 calc PR .
H16C H 0.8359(13) -0.2180(8) 0.2559(11) 0.121 Uiso 0.50 calc PR .
C16A C 0.7849(17) -0.1505(9) 0.1626(12) 0.100(6) Uiso 0.50 d P .
H16D H 0.8567(17) -0.1281(9) 0.2081(12) 0.150 Uiso 0.50 calc PR .
H16E H 0.7612(17) -0.1219(9) 0.1064(12) 0.150 Uiso 0.50 calc PR .
H16F H 0.8121(17) -0.1971(9) 0.1475(12) 0.150 Uiso 0.50 calc PR .
C20 C 1.0434(6) 0.1010(3) 0.3043(4) 0.051(2) Uani 1 d . .
H20A H 0.9677(6) 0.0738(3) 0.2708(4) 0.077 Uiso 1 calc R .
H20B H 1.1144(6) 0.0950(3) 0.2746(4) 0.077 Uiso 1 calc R .
H20C H 1.0198(6) 0.1507(3) 0.3036(4) 0.077 Uiso 1 calc R .
C21 C 1.2011(6) 0.1181(3) 0.4509(4) 0.056(2) Uani 1 d . .
H21A H 1.2303(6) 0.1021(3) 0.5151(4) 0.083 Uiso 1 calc R .
H21B H 1.1770(6) 0.1677(3) 0.4496(4) 0.083 Uiso 1 calc R .
H21C H 1.2716(6) 0.1121(3) 0.4207(4) 0.083 Uiso 1 calc R .
C97 C 0.8881(7) 0.0043(3) 0.0293(5) 0.060(2) Uani 1 d . .
H97 H 0.8102(7) 0.0069(3) 0.0486(5) 0.072 Uiso 1 calc R .
C98 C 1.0021(7) -0.0143(3) 0.0909(5) 0.064(2) Uani 1 d . .
H98 H 1.0040(7) -0.0237(3) 0.1534(5) 0.077 Uiso 1 calc R .
C99 C 1.1140(7) -0.0193(3) 0.0622(5) 0.061(2) Uani 1 d . .
H99 H 1.1931(7) -0.0331(3) 0.1047(5) 0.073 Uiso 1 calc R .
