#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319152.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_4319152
loop_
_publ_author_name
'Benoît Domercq'
'Claude Coulon'
'Marc Fourmigué'
_publ_section_title
;
 A Density Functional Study of the Highly Adaptable Molecular Structure of
 Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional
 Antiferromagnet to Spin Ladder
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              371
_journal_page_last               378
_journal_paper_doi               10.1021/ic000550y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C13 H10 Mo S3 Se2, As F6'
_chemical_formula_sum            'C13 H10 As F6 Mo S3 Se2'
_chemical_formula_weight         705.17
_chemical_name_common            Cp2Mo(dsit),AsF6
_chemical_name_systematic
; 
Bis(cyclopentadienyl)(4,5-diselenato-1,3-dithiole-2-thione)molybdenum(V)
hexafluorophosphate 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.071(2)
_cell_length_b                   20.868(4)
_cell_length_c                   10.243(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      6.0
_cell_volume                     1938.9(7)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2522
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_obs          0.0333
_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)+(0.0261P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0720
_refine_ls_wR_factor_obs         0.0576
_reflns_number_observed          578
_reflns_number_total             1070
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000550y_4.cif
_cod_data_source_block           modsas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0261P)^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^)+(0.0261P)^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_database_code               4319152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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 0.0000 0.32797(5) 0.7500 0.0324(3) Uani 1 d S .
Se1 Se 0.0000 0.23738(5) 0.58165(9) 0.0551(3) Uani 1 d S .
S1 S 0.0000 0.08967(10) 0.6089(2) 0.0477(7) Uani 1 d S .
S2 S 0.0000 0.0340(2) 0.2500 0.0604(10) Uani 1 d S .
C1 C 0.0000 0.1648(4) 0.6830(8) 0.037(2) Uani 1 d S .
C2 C 0.0000 0.0440(5) 0.7500 0.041(3) Uani 1 d S .
C3 C 0.2491(10) 0.3132(5) 0.7500 0.067(3) Uani 1 d S .
H3 H 0.2867(10) 0.2718(5) 0.7500 0.081 Uiso 1 calc SR .
C4 C 0.2151(7) 0.3508(4) 0.6398(7) 0.067(2) Uani 1 d . .
H4 H 0.2274(7) 0.3387(4) 0.5531(7) 0.080 Uiso 1 calc R .
C5 C 0.1612(7) 0.4077(3) 0.6824(7) 0.074(2) Uani 1 d . .
H5 H 0.1295(7) 0.4412(3) 0.6295(7) 0.089 Uiso 1 calc R .
As1 As 0.0000 0.38957(7) 0.2500 0.0440(4) Uani 1 d S .
F1 F 0.0000 0.4449(8) 0.3710(17) 0.132(8) Uani 0.50 d SP .
F2 F 0.0000 0.3365(9) 0.3656(17) 0.150(10) Uani 0.50 d SP .
F3 F 0.1271(12) 0.3477(6) 0.3282(13) 0.140(6) Uani 0.50 d P .
F4 F 0.1270(12) 0.4319(7) 0.3232(13) 0.149(6) Uani 0.50 d P .
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'
F F 0.0171 0.0103 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
_geom_angle_publ_flag
C3 Mo1 C3 164.5(5) . 3_556 ?
C3 Mo1 C4 35.8(2) . . ?
C3 Mo1 C4 150.1(2) 3_556 . ?
C3 Mo1 C4 35.8(2) . 10_557 ?
C3 Mo1 C4 150.1(2) 3_556 10_557 ?
C4 Mo1 C4 58.7(3) . 10_557 ?
C3 Mo1 C4 150.1(2) . 12 ?
C3 Mo1 C4 35.8(2) 3_556 12 ?
C4 Mo1 C4 115.7(4) . 12 ?
C4 Mo1 C4 156.1(4) 10_557 12 ?
C3 Mo1 C4 150.1(2) . 3_556 ?
C3 Mo1 C4 35.8(2) 3_556 3_556 ?
C4 Mo1 C4 156.1(4) . 3_556 ?
C4 Mo1 C4 115.7(4) 10_557 3_556 ?
C4 Mo1 C4 58.7(3) 12 3_556 ?
C3 Mo1 C5 58.2(3) . . ?
C3 Mo1 C5 136.1(3) 3_556 . ?
C4 Mo1 C5 34.1(2) . . ?
C4 Mo1 C5 57.6(2) 10_557 . ?
C4 Mo1 C5 103.8(3) 12 . ?
C4 Mo1 C5 122.1(4) 3_556 . ?
C3 Mo1 C5 58.2(3) . 10_557 ?
C3 Mo1 C5 136.1(3) 3_556 10_557 ?
C4 Mo1 C5 57.6(2) . 10_557 ?
C4 Mo1 C5 34.1(2) 10_557 10_557 ?
C4 Mo1 C5 122.1(4) 12 10_557 ?
C4 Mo1 C5 103.8(3) 3_556 10_557 ?
C5 Mo1 C5 34.7(4) . 10_557 ?
C3 Mo1 C5 136.1(3) . 12 ?
C3 Mo1 C5 58.2(3) 3_556 12 ?
C4 Mo1 C5 103.8(3) . 12 ?
C4 Mo1 C5 122.1(4) 10_557 12 ?
C4 Mo1 C5 34.1(2) 12 12 ?
C4 Mo1 C5 57.6(2) 3_556 12 ?
C5 Mo1 C5 78.1(4) . 12 ?
C5 Mo1 C5 88.4(4) 10_557 12 ?
C3 Mo1 C5 136.1(3) . 3_556 ?
C3 Mo1 C5 58.2(3) 3_556 3_556 ?
C4 Mo1 C5 122.1(4) . 3_556 ?
C4 Mo1 C5 103.8(3) 10_557 3_556 ?
C4 Mo1 C5 57.6(2) 12 3_556 ?
C4 Mo1 C5 34.1(2) 3_556 3_556 ?
C5 Mo1 C5 88.4(4) . 3_556 ?
C5 Mo1 C5 78.1(4) 10_557 3_556 ?
C5 Mo1 C5 34.7(4) 12 3_556 ?
C3 Mo1 Se1 84.3(2) . 10_557 ?
C3 Mo1 Se1 84.3(2) 3_556 10_557 ?
C4 Mo1 Se1 118.9(2) . 10_557 ?
C4 Mo1 Se1 79.8(2) 10_557 10_557 ?
C4 Mo1 Se1 118.9(2) 12 10_557 ?
C4 Mo1 Se1 79.8(2) 3_556 10_557 ?
C5 Mo1 Se1 137.0(2) . 10_557 ?
C5 Mo1 Se1 109.2(2) 10_557 10_557 ?
C5 Mo1 Se1 137.0(2) 12 10_557 ?
C5 Mo1 Se1 109.2(2) 3_556 10_557 ?
C3 Mo1 Se1 84.3(2) . . ?
C3 Mo1 Se1 84.3(2) 3_556 . ?
C4 Mo1 Se1 79.8(2) . . ?
C4 Mo1 Se1 118.9(2) 10_557 . ?
C4 Mo1 Se1 79.8(2) 12 . ?
C4 Mo1 Se1 118.9(2) 3_556 . ?
C5 Mo1 Se1 109.2(2) . . ?
C5 Mo1 Se1 137.0(2) 10_557 . ?
C5 Mo1 Se1 109.2(2) 12 . ?
C5 Mo1 Se1 137.0(2) 3_556 . ?
Se1 Mo1 Se1 84.74(5) 10_557 . ?
C1 Se1 Mo1 103.2(2) . . ?
C2 S1 C1 97.5(4) . . ?
C1 C1 S1 115.9(3) 10_557 . ?
C1 C1 Se1 124.4(2) 10_557 . ?
S1 C1 Se1 119.7(4) . . ?
S2 C2 S1 123.4(3) 9_556 . ?
S2 C2 S1 123.4(3) 9_556 10_557 ?
S1 C2 S1 113.2(6) . 10_557 ?
C4 C3 C4 106.5(9) . 10_557 ?
C4 C3 Mo1 73.0(4) . . ?
C4 C3 Mo1 73.0(4) 10_557 . ?
C5 C4 C3 108.0(7) . . ?
C5 C4 Mo1 73.7(4) . . ?
C3 C4 Mo1 71.2(5) . . ?
C4 C5 C5 108.8(4) . 10_557 ?
C4 C5 Mo1 72.3(4) . . ?
C5 C5 Mo1 72.6(2) 10_557 . ?
F2 As1 F2 93.8(14) 10_556 . ?
F2 As1 F4 134.8(5) 10_556 . ?
F2 As1 F4 91.9(7) . . ?
F2 As1 F4 92.0(7) 10_556 3 ?
F2 As1 F4 134.8(5) . 3 ?
F4 As1 F4 114.5(10) . 3 ?
F2 As1 F4 92.0(7) 10_556 10_556 ?
F2 As1 F4 134.8(5) . 10_556 ?
F4 As1 F4 54.6(9) . 10_556 ?
F4 As1 F4 89.7(9) 3 10_556 ?
F2 As1 F4 134.8(5) 10_556 12 ?
F2 As1 F4 92.0(7) . 12 ?
F4 As1 F4 89.7(9) . 12 ?
F4 As1 F4 54.6(9) 3 12 ?
F4 As1 F4 114.5(10) 10_556 12 ?
F2 As1 F3 44.4(5) 10_556 3 ?
F2 As1 F3 89.6(5) . 3 ?
F4 As1 F3 178.3(7) . 3 ?
F4 As1 F3 64.6(6) 3 3 ?
F4 As1 F3 123.7(6) 10_556 3 ?
F4 As1 F3 90.9(6) 12 3 ?
F2 As1 F3 89.6(5) 10_556 12 ?
F2 As1 F3 44.4(5) . 12 ?
F4 As1 F3 123.7(6) . 12 ?
F4 As1 F3 90.9(6) 3 12 ?
F4 As1 F3 178.3(7) 10_556 12 ?
F4 As1 F3 64.6(6) 12 12 ?
F3 As1 F3 58.0(9) 3 12 ?
F2 As1 F3 44.4(5) 10_556 10_556 ?
F2 As1 F3 89.6(5) . 10_556 ?
F4 As1 F3 90.9(6) . 10_556 ?
F4 As1 F3 123.7(6) 3 10_556 ?
F4 As1 F3 64.6(6) 10_556 10_556 ?
F4 As1 F3 178.3(7) 12 10_556 ?
F3 As1 F3 88.4(9) 3 10_556 ?
F3 As1 F3 116.2(9) 12 10_556 ?
F2 As1 F3 89.6(5) 10_556 . ?
F2 As1 F3 44.4(5) . . ?
F4 As1 F3 64.6(6) . . ?
F4 As1 F3 178.3(7) 3 . ?
F4 As1 F3 91.0(6) 10_556 . ?
F4 As1 F3 123.7(6) 12 . ?
F3 As1 F3 116.2(9) 3 . ?
F3 As1 F3 88.4(9) 12 . ?
F3 As1 F3 58.0(9) 10_556 . ?
F2 As1 F1 179.9(8) 10_556 . ?
F2 As1 F1 86.0(9) . . ?
F4 As1 F1 45.2(5) . . ?
F4 As1 F1 88.1(5) 3 . ?
F4 As1 F1 88.1(5) 10_556 . ?
F4 As1 F1 45.2(5) 12 . ?
F3 As1 F1 135.6(5) 3 . ?
F3 As1 F1 90.3(6) 12 . ?
F3 As1 F1 135.6(5) 10_556 . ?
F3 As1 F1 90.3(6) . . ?
F2 As1 F1 86.1(9) 10_556 10_556 ?
F2 As1 F1 179.9(8) . 10_556 ?
F4 As1 F1 88.1(5) . 10_556 ?
F4 As1 F1 45.2(5) 3 10_556 ?
F4 As1 F1 45.2(5) 10_556 10_556 ?
F4 As1 F1 88.1(5) 12 10_556 ?
F3 As1 F1 90.3(6) 3 10_556 ?
F3 As1 F1 135.6(5) 12 10_556 ?
F3 As1 F1 90.3(6) 10_556 10_556 ?
F3 As1 F1 135.6(5) . 10_556 ?
F1 As1 F1 94.1(12) . 10_556 ?
F4 F1 F4 128.1(19) . 12 ?
F4 F1 As1 64.9(9) . . ?
F4 F1 As1 64.9(9) 12 . ?
F3 F2 F3 137.5(21) . 12 ?
F3 F2 As1 69.2(10) . . ?
F3 F2 As1 69.2(10) 12 . ?
F2 F3 F3 108.0(12) . 10_556 ?
F2 F3 As1 66.4(9) . . ?
F3 F3 As1 61.0(5) 10_556 . ?
F2 F3 F4 101.4(13) . . ?
F3 F3 F4 88.3(6) 10_556 . ?
As1 F3 F4 57.1(5) . . ?
F1 F4 F4 112.5(11) . 10_556 ?
F1 F4 As1 69.9(9) . . ?
F4 F4 As1 62.7(5) 10_556 . ?
F1 F4 F3 101.6(12) . . ?
F4 F4 F3 91.7(6) 10_556 . ?
As1 F4 F3 58.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C3 2.281(9) . ?
Mo1 C3 2.281(9) 3_556 ?
Mo1 C4 2.304(6) . ?
Mo1 C4 2.304(6) 10_557 ?
Mo1 C4 2.304(6) 12 ?
Mo1 C4 2.304(6) 3_556 ?
Mo1 C5 2.321(6) . ?
Mo1 C5 2.321(6) 10_557 ?
Mo1 C5 2.321(6) 12 ?
Mo1 C5 2.321(6) 3_556 ?
Mo1 Se1 2.5587(13) 10_557 ?
Mo1 Se1 2.5587(13) . ?
Se1 C1 1.837(8) . ?
S1 C2 1.732(7) . ?
S1 C1 1.742(8) . ?
S2 C2 1.628(11) 9_556 ?
C1 C1 1.37(2) 10_557 ?
C2 S2 1.628(11) 9_556 ?
C2 S1 1.732(7) 10_557 ?
C3 C4 1.409(9) . ?
C3 C4 1.409(9) 10_557 ?
C4 C5 1.356(8) . ?
C5 C5 1.386(15) 10_557 ?
As1 F2 1.621(15) 10_556 ?
As1 F2 1.621(15) . ?
As1 F4 1.634(10) . ?
As1 F4 1.634(10) 3 ?
As1 F4 1.634(10) 10_556 ?
As1 F4 1.634(10) 12 ?
As1 F3 1.653(11) 3 ?
As1 F3 1.653(11) 12 ?
As1 F3 1.653(11) 10_556 ?
As1 F3 1.653(11) . ?
As1 F1 1.694(15) . ?
As1 F1 1.694(15) 10_556 ?
F1 F4 1.281(14) . ?
F1 F4 1.281(14) 12 ?
F2 F3 1.237(13) . ?
F2 F3 1.237(13) 12 ?
F3 F3 1.60(3) 10_556 ?
F3 F4 1.758(15) . ?
F4 F4 1.50(3) 10_556 ?
