#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:13:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180129 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/27/7102751.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_7102751
loop_
_publ_author_name
'Avarvari, Narcis'
'Fourmigué, Marc'
_publ_section_title
;
 1,4-Dihydro-1,4-diphosphinine fused with two tetrathiafulvalenes.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2794
_journal_page_last               2795
_journal_paper_doi               10.1039/b412193g
_journal_year                    2004
_chemical_formula_sum            'C56 H48 Mo6 O25 P4 S16'
_chemical_formula_weight         2333.42
_chemical_name_common            '(cis-(o-DMTTF)2(PhPO)2)2(Mo6O19), 2H2O'
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.809(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.573(3)
_cell_length_b                   14.086(2)
_cell_length_c                   14.0657(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      4.4
_cell_volume                     4003.8(9)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.6
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.1'
_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  0.1367
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15710
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multiscan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.116
_refine_diff_density_max         3.381
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                2113
_reflns_number_total             3917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412193g.txt
_cod_data_source_block           (cis-1-O2)2Mo6O19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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_original_sg_symbol_H-M      C2/m
_cod_database_code               7102751
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.47447(5) 0.11628(7) 0.10345(7) 0.0498(3) Uani 1 1 d .
Mo2 Mo 0.60898(7) 0.0000 0.08150(10) 0.0518(4) Uani 1 2 d S
O1 O 0.5000 0.0000 0.0000 0.037(3) Uani 1 4 d S
O2 O 0.6874(6) 0.0000 0.1409(9) 0.077(4) Uani 1 2 d S
O3 O 0.5000 0.1880(7) 0.0000 0.053(3) Uani 1 2 d S
O4 O 0.3915(4) 0.0939(6) 0.0164(6) 0.060(2) Uani 1 1 d .
O5 O 0.5662(4) 0.0936(6) 0.1499(5) 0.0539(19) Uani 1 1 d .
O6 O 0.4578(5) 0.0000 0.1675(8) 0.053(3) Uani 1 2 d S
O7 O 0.4544(4) 0.1993(6) 0.1790(6) 0.068(2) Uani 1 1 d .
P1 P 0.26435(13) 0.12286(18) 0.3522(2) 0.0434(7) Uani 1 1 d .
S1 S 0.41190(12) 0.10376(18) 0.3767(2) 0.0419(6) Uani 1 1 d .
S2 S 0.56879(13) 0.10228(19) 0.3809(2) 0.0466(7) Uani 1 1 d .
S3 S 0.14153(14) 0.1032(2) 0.4430(2) 0.0543(8) Uani 1 1 d .
S4 S -0.01870(15) 0.1038(2) 0.3630(3) 0.0637(9) Uani 1 1 d .
O8 O 0.2858(4) 0.2134(5) 0.4117(6) 0.0520(19) Uani 1 1 d .
C1 C 0.3358(5) 0.0460(7) 0.3579(8) 0.042(2) Uani 1 1 d .
C2 C 0.4626(6) 0.0000 0.3769(8) 0.021(2) Uani 1 2 d S
C3 C 0.5246(7) 0.0000 0.3833(10) 0.041(3) Uani 1 2 d S
C4 C 0.6424(5) 0.0486(8) 0.3717(8) 0.051(3) Uani 1 1 d .
C5 C 0.6986(7) 0.1096(10) 0.3572(10) 0.072(4) Uani 1 1 d .
H5A H 0.6863 0.1752 0.3603 0.108 Uiso 1 1 calc R
H5B H 0.7094 0.0965 0.2950 0.108 Uiso 1 1 calc R
H5C H 0.7363 0.0967 0.4070 0.108 Uiso 1 1 calc R
C6 C 0.2081(5) 0.0503(7) 0.3991(8) 0.047(3) Uani 1 1 d .
C7 C 0.0926(8) 0.0000 0.4241(13) 0.056(4) Uani 1 2 d S
C8 C 0.0280(7) 0.0000 0.3885(11) 0.051(4) Uani 1 2 d S
C9 C -0.0900(5) 0.0471(8) 0.3001(8) 0.055(3) Uani 1 1 d .
C10 C -0.1449(7) 0.1131(11) 0.2558(12) 0.086(5) Uani 1 1 d .
H10A H -0.1306 0.1777 0.2673 0.129 Uiso 1 1 calc R
H10B H -0.1830 0.1019 0.2844 0.129 Uiso 1 1 calc R
H10C H -0.1560 0.1019 0.1873 0.129 Uiso 1 1 calc R
C11 C 0.2313(5) 0.1386(7) 0.2269(9) 0.049(3) Uani 1 1 d .
C12 C 0.2690(7) 0.1224(11) 0.1572(11) 0.079(4) Uani 1 1 d .
H12 H 0.3124 0.1009 0.1734 0.095 Uiso 1 1 calc R
C13 C 0.2392(9) 0.1394(15) 0.0619(12) 0.110(7) Uani 1 1 d .
H13 H 0.2638 0.1286 0.0139 0.132 Uiso 1 1 calc R
C14 C 0.1787(10) 0.1696(15) 0.0358(12) 0.110(6) Uani 1 1 d .
H14 H 0.1619 0.1816 -0.0291 0.132 Uiso 1 1 calc R
C15 C 0.1394(9) 0.1840(15) 0.1041(13) 0.110(6) Uani 1 1 d .
H15 H 0.0960 0.2049 0.0857 0.132 Uiso 1 1 calc R
C16 C 0.1658(8) 0.1670(11) 0.2004(10) 0.081(4) Uani 1 1 d .
H16 H 0.1397 0.1745 0.2472 0.097 Uiso 1 1 calc R
OW O 0.0145(10) 0.0000 0.9105(14) 0.171(11) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Mo1 O5 104.1(4) . .
O7 Mo1 O3 104.3(4) . .
O5 Mo1 O3 87.4(3) . .
O7 Mo1 O6 102.0(4) . .
O5 Mo1 O6 87.1(4) . .
O3 Mo1 O6 153.7(4) . .
O7 Mo1 O4 102.8(4) . .
O5 Mo1 O4 153.1(3) . .
O3 Mo1 O4 86.6(3) . .
O6 Mo1 O4 86.8(4) . .
O7 Mo1 O1 178.7(3) . .
O5 Mo1 O1 76.7(2) . .
O3 Mo1 O1 76.7(3) . .
O6 Mo1 O1 77.0(3) . .
O4 Mo1 O1 76.3(2) . .
O2 Mo2 O4 103.6(4) . 2_655
O2 Mo2 O4 103.6(4) . 5_655
O4 Mo2 O4 87.7(5) 2_655 5_655
O2 Mo2 O5 103.7(4) . .
O4 Mo2 O5 86.9(4) 2_655 .
O4 Mo2 O5 152.7(3) 5_655 .
O2 Mo2 O5 103.7(4) . 6
O4 Mo2 O5 152.7(3) 2_655 6
O4 Mo2 O5 86.9(4) 5_655 6
O5 Mo2 O5 85.7(5) . 6
O2 Mo2 O1 179.6(5) . .
O4 Mo2 O1 76.7(2) 2_655 .
O4 Mo2 O1 76.7(2) 5_655 .
O5 Mo2 O1 76.0(2) . .
O5 Mo2 O1 76.0(2) 6 .
Mo1 O1 Mo1 89.97(5) 5_655 6
Mo1 O1 Mo1 180.00(7) 5_655 .
Mo1 O1 Mo1 90.03(5) 6 .
Mo1 O1 Mo1 90.03(5) 5_655 2_655
Mo1 O1 Mo1 180.00(7) 6 2_655
Mo1 O1 Mo1 89.97(5) . 2_655
Mo1 O1 Mo2 89.91(4) 5_655 .
Mo1 O1 Mo2 90.09(4) 6 .
Mo1 O1 Mo2 90.09(4) . .
Mo1 O1 Mo2 89.91(4) 2_655 .
Mo1 O1 Mo2 90.09(4) 5_655 5_655
Mo1 O1 Mo2 89.91(4) 6 5_655
Mo1 O1 Mo2 89.91(4) . 5_655
Mo1 O1 Mo2 90.09(4) 2_655 5_655
Mo2 O1 Mo2 180.00(8) . 5_655
Mo1 O3 Mo1 116.6(5) 2_655 .
Mo2 O4 Mo1 117.0(4) 5_655 .
Mo1 O5 Mo2 117.2(4) . .
Mo1 O6 Mo1 116.0(6) 6 .
O8 P1 C6 114.7(5) . .
O8 P1 C11 116.8(5) . .
C6 P1 C11 106.7(5) . .
O8 P1 C1 108.8(4) . .
C6 P1 C1 102.8(5) . .
C11 P1 C1 105.9(5) . .
C1 S1 C2 97.2(5) . .
C3 S2 C4 96.3(6) . .
C7 S3 C6 93.3(6) . .
C9 S4 C8 95.6(6) . .
C1 C1 S1 117.9(3) 6 .
C1 C1 P1 126.6(3) 6 .
S1 C1 P1 115.2(5) . .
C3 C2 S1 125.4(3) . 6
C3 C2 S1 125.4(3) . .
S1 C2 S1 109.1(6) 6 .
C2 C3 S2 122.2(4) . .
C2 C3 S2 122.2(4) . 6
S2 C3 S2 115.2(8) . 6
C4 C4 C5 125.4(7) 6 .
C4 C4 S2 116.1(4) 6 .
C5 C4 S2 118.4(9) . .
C6 C6 P1 125.5(3) 6 .
C6 C6 S3 114.9(4) 6 .
P1 C6 S3 119.5(6) . .
C8 C7 S3 124.0(5) . .
C8 C7 S3 124.0(5) . 6
S3 C7 S3 111.4(9) . 6
C7 C8 S4 123.3(4) . 6
C7 C8 S4 123.3(4) . .
S4 C8 S4 113.3(8) 6 .
C9 C9 C10 128.2(8) 6 .
C9 C9 S4 117.0(4) 6 .
C10 C9 S4 114.8(9) . .
C16 C11 C12 120.3(12) . .
C16 C11 P1 118.2(10) . .
C12 C11 P1 121.5(9) . .
C13 C12 C11 116.9(14) . .
C14 C13 C12 123.7(17) . .
C13 C14 C15 120.3(16) . .
C14 C15 C16 118.9(16) . .
C11 C16 C15 119.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 1.683(8) .
Mo1 O5 1.904(7) .
Mo1 O3 1.924(6) .
Mo1 O6 1.931(6) .
Mo1 O4 1.931(8) .
Mo1 O1 2.3157(10) .
Mo2 O2 1.673(11) .
Mo2 O4 1.908(9) 2_655
Mo2 O4 1.908(9) 5_655
Mo2 O5 1.938(8) .
Mo2 O5 1.938(8) 6
Mo2 O1 2.3188(13) .
O1 Mo1 2.3157(10) 5_655
O1 Mo1 2.3157(10) 6
O1 Mo1 2.3157(10) 2_655
O1 Mo2 2.3188(13) 5_655
O3 Mo1 1.924(6) 2_655
O4 Mo2 1.908(9) 5_655
O6 Mo1 1.931(6) 6
P1 O8 1.543(7) .
P1 C6 1.761(12) .
P1 C11 1.781(12) .
P1 C1 1.816(10) .
S1 C1 1.739(10) .
S1 C2 1.795(7) .
S2 C3 1.707(8) .
S2 C4 1.720(11) .
S3 C7 1.760(9) .
S3 C6 1.770(11) .
S4 C9 1.757(11) .
S4 C8 1.750(8) .
C1 C1 1.297(19) 6
C2 C3 1.264(18) .
C2 S1 1.795(7) 6
C3 S2 1.707(8) 6
C4 C4 1.37(2) 6
C4 C5 1.484(17) .
C6 C6 1.42(2) 6
C7 C8 1.33(2) .
C7 S3 1.760(9) 6
C8 S4 1.750(8) 6
C9 C9 1.33(2) 6
C9 C10 1.505(17) .
C11 C16 1.387(17) .
C11 C12 1.378(19) .
C12 C13 1.39(2) .
C13 C14 1.30(2) .
C14 C15 1.38(2) .
C15 C16 1.38(2) .
