#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010042.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_7010042
loop_
_publ_author_name
'Doerrer, Linda H.'
'Green, Jennifer C.'
'Green, Malcolm L. H.'
'Haiduc, Ionel'
'Jardine, Christian N.'
'Pascu, Sofia I.'
'Silaghi-Dumitrescu, Luminita'
'Watkin, David J.'
_publ_section_title
;
 Group 6 transition metal carbonyl complexes with chalcogen-bridged
 diarsenic(III) ligands
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3347
_journal_paper_doi               10.1039/b005269h
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H20 As2 Cr1 O5 '
_chemical_formula_sum            'C28 H20 As2 Cr O5'
_chemical_formula_weight         638.30
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-06-17
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                106.770(2)
_cell_angle_beta                 95.130(2)
_cell_angle_gamma                112.790(2)
_cell_formula_units_Z            2
_cell_length_a                   9.939(2)
_cell_length_b                   11.591(5)
_cell_length_c                   13.010(5)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      0
_cell_volume                     1288.2(8)
_computing_cell_refinement
;
DIP2000 software 'DENZO Otwinowski & Minor, 1996'
;
_computing_data_collection       'DIP2000 software, Xpress, MAC Science, 1989'
_computing_data_reduction
;
DIP2000 software 'DENZO, Otwinowski & Minor, 1996'
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4872
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.01
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rhombus '
_exptl_crystal_F_000             636.57
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0458
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4266
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.020528
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.39 0.250 0.863
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0327
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4266
_reflns_number_total             4872
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            b005269h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1288.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C28 H20 As2 Cr1 O5 '
_cod_database_code               7010042
#BEGIN Tags that were not found in dictionaries:
_publ_section_figure_synopsis
;
?
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
As1 -6.36200(3) -0.15988(2) -0.269749(17) 0.0154 1.0000 Uani
As2 -6.29413(3) 0.10994(2) -0.182275(17) 0.0147 1.0000 Uani
Cr1 -6.15437(4) 0.01959(3) -0.29806(3) 0.0150 1.0000 Uani
O1 -6.42888(19) -0.04926(15) -0.18319(13) 0.0208 1.0000 Uani
O2 -6.3459(2) -0.0037(2) -0.50544(15) 0.0365 1.0000 Uani
O3 -5.9382(2) 0.0474(2) -0.10166(16) 0.0373 1.0000 Uani
O4 -5.9430(2) 0.28145(17) -0.31118(16) 0.0315 1.0000 Uani
O5 -6.0084(3) -0.1340(2) -0.4344(2) 0.0479 1.0000 Uani
C1 -6.2779(3) 0.0022(2) -0.42732(19) 0.0226 1.0000 Uani
C2 -6.0226(3) 0.0379(2) -0.17310(19) 0.0213 1.0000 Uani
C3 -6.0215(3) 0.1812(2) -0.30420(19) 0.0208 1.0000 Uani
C4 -6.0672(3) -0.0775(2) -0.3841(2) 0.0250 1.0000 Uani
C10 -6.5504(3) -0.2891(2) -0.37145(17) 0.0185 1.0000 Uani
C11 -6.5886(3) -0.4247(2) -0.4040(2) 0.0258 1.0000 Uani
C12 -6.7220(3) -0.5166(3) -0.4789(2) 0.0330 1.0000 Uani
C13 -6.8190(3) -0.4735(3) -0.5202(2) 0.0337 1.0000 Uani
C14 -6.7821(3) -0.3373(3) -0.4869(2) 0.0316 1.0000 Uani
C15 -6.6479(3) -0.2449(3) -0.4136(2) 0.0242 1.0000 Uani
C20 -6.3357(3) -0.2543(2) -0.17527(18) 0.0198 1.0000 Uani
C21 -6.4374(3) -0.2884(3) -0.1098(2) 0.0268 1.0000 Uani
C22 -6.4137(3) -0.3511(3) -0.0383(2) 0.0310 1.0000 Uani
C23 -6.2911(3) -0.3810(3) -0.0338(2) 0.0320 1.0000 Uani
C24 -6.1919(3) -0.3488(3) -0.0999(2) 0.0307 1.0000 Uani
C25 -6.2136(3) -0.2848(2) -0.1715(2) 0.0239 1.0000 Uani
C30 -6.2362(3) 0.2101(2) -0.02551(18) 0.0202 1.0000 Uani
C31 -6.1915(3) 0.3475(2) 0.0102(2) 0.0274 1.0000 Uani
C32 -6.1496(3) 0.4209(3) 0.1229(2) 0.0350 1.0000 Uani
C33 -6.1538(3) 0.3581(3) 0.1987(2) 0.0357 1.0000 Uani
C34 -6.1957(3) 0.2212(3) 0.1623(2) 0.0357 1.0000 Uani
C35 -6.2365(3) 0.1469(3) 0.0502(2) 0.0283 1.0000 Uani
C40 -6.4217(3) 0.1827(2) -0.23135(18) 0.0186 1.0000 Uani
C41 -6.3671(3) 0.2725(3) -0.2857(2) 0.0251 1.0000 Uani
C42 -6.4569(3) 0.3282(3) -0.3195(2) 0.0303 1.0000 Uani
C43 -6.5985(3) 0.2940(3) -0.2993(2) 0.0295 1.0000 Uani
C44 -6.6536(3) 0.2019(3) -0.2469(2) 0.0332 1.0000 Uani
C45 -6.5648(3) 0.1470(3) -0.2120(2) 0.0278 1.0000 Uani
H111 -6.5194 -0.4564 -0.3732 0.0245 1.0000 Uiso
H121 -6.7480 -0.6142 -0.5030 0.0291 1.0000 Uiso
H131 -6.9157 -0.5399 -0.5738 0.0282 1.0000 Uiso
H141 -6.8530 -0.3063 -0.5163 0.0321 1.0000 Uiso
H151 -6.6208 -0.1471 -0.3909 0.0257 1.0000 Uiso
H211 -6.5263 -0.2680 -0.1142 0.0297 1.0000 Uiso
H221 -6.4850 -0.3748 0.0100 0.0334 1.0000 Uiso
H231 -6.2747 -0.4262 0.0178 0.0336 1.0000 Uiso
H241 -6.1045 -0.3713 -0.0967 0.0317 1.0000 Uiso
H251 -6.1420 -0.2612 -0.2195 0.0246 1.0000 Uiso
H311 -6.1896 0.3932 -0.0446 0.0271 1.0000 Uiso
H321 -6.1162 0.5198 0.1489 0.0327 1.0000 Uiso
H331 -6.1268 0.4108 0.2794 0.0310 1.0000 Uiso
H341 -6.1965 0.1759 0.2172 0.0339 1.0000 Uiso
H351 -6.2659 0.0486 0.0244 0.0301 1.0000 Uiso
H411 -6.2644 0.2970 -0.3004 0.0282 1.0000 Uiso
H421 -6.4185 0.3930 -0.3586 0.0344 1.0000 Uiso
H431 -6.6617 0.3355 -0.3223 0.0338 1.0000 Uiso
H441 -6.7575 0.1753 -0.2344 0.0372 1.0000 Uiso
H451 -6.6035 0.0821 -0.1731 0.0319 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Cr  ' 0.2840 0.6240 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 International_Tables_Vol_IV_Table_2.2B
'As  ' -0.0300 2.0070 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779
47.7972 2.5310 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cr1 . As1 . O1 . 94.87(5) yes
Cr1 . As1 . C10 . 128.90(6) yes
O1 . As1 . C10 . 98.75(9) yes
Cr1 . As1 . C20 . 123.46(7) yes
O1 . As1 . C20 . 100.77(9) yes
C10 . As1 . C20 . 101.90(9) yes
Cr1 . As2 . O1 . 95.82(5) yes
Cr1 . As2 . C30 . 128.68(7) yes
O1 . As2 . C30 . 99.70(9) yes
Cr1 . As2 . C40 . 123.29(7) yes
O1 . As2 . C40 . 102.15(9) yes
C30 . As2 . C40 . 100.65(9) yes
As1 . Cr1 . As2 . 69.493(12) yes
As1 . Cr1 . C1 . 90.92(7) yes
As2 . Cr1 . C1 . 91.20(7) yes
As1 . Cr1 . C2 . 91.37(7) yes
As2 . Cr1 . C2 . 91.53(7) yes
C1 . Cr1 . C2 . 176.9(1) yes
As1 . Cr1 . C3 . 165.57(7) yes
As2 . Cr1 . C3 . 96.37(7) yes
C1 . Cr1 . C3 . 86.4(1) yes
C2 . Cr1 . C3 . 91.9(1) yes
As1 . Cr1 . C4 . 100.74(7) yes
As2 . Cr1 . C4 . 170.12(7) yes
C1 . Cr1 . C4 . 90.42(11) yes
C2 . Cr1 . C4 . 87.13(11) yes
C3 . Cr1 . C4 . 93.5(1) yes
As1 . O1 . As2 . 99.81(8) yes
Cr1 . C1 . O2 . 176.7(2) yes
Cr1 . C2 . O3 . 176.1(2) yes
Cr1 . C3 . O4 . 177.3(2) yes
Cr1 . C4 . O5 . 177.4(3) yes
As1 . C10 . C11 . 120.64(18) yes
As1 . C10 . C15 . 119.56(17) yes
C11 . C10 . C15 . 119.8(2) yes
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 119.8(2) no
C12 . C11 . H111 . 119.8(2) no
C11 . C12 . C13 . 120.0(2) yes
C11 . C12 . H121 . 120.0(3) no
C13 . C12 . H121 . 120.0(3) no
C12 . C13 . C14 . 119.9(2) yes
C12 . C13 . H131 . 120.1(3) no
C14 . C13 . H131 . 120.1(3) no
C13 . C14 . C15 . 120.4(2) yes
C13 . C14 . H141 . 119.8(3) no
C15 . C14 . H141 . 119.8(3) no
C10 . C15 . C14 . 119.5(2) yes
C10 . C15 . H151 . 120.2(2) no
C14 . C15 . H151 . 120.2(2) no
As1 . C20 . C21 . 119.60(18) yes
As1 . C20 . C25 . 119.55(17) yes
C21 . C20 . C25 . 120.8(2) yes
C20 . C21 . C22 . 119.1(2) yes
C20 . C21 . H211 . 120.4(2) no
C22 . C21 . H211 . 120.4(2) no
C21 . C22 . C23 . 120.1(2) yes
C21 . C22 . H221 . 119.9(3) no
C23 . C22 . H221 . 119.9(2) no
C22 . C23 . C24 . 120.5(2) yes
C22 . C23 . H231 . 119.8(3) no
C24 . C23 . H231 . 119.8(3) no
C23 . C24 . C25 . 120.0(2) yes
C23 . C24 . H241 . 120.0(2) no
C25 . C24 . H241 . 120.0(3) no
C20 . C25 . C24 . 119.4(2) yes
C20 . C25 . H251 . 120.3(2) no
C24 . C25 . H251 . 120.3(2) no
As2 . C30 . C31 . 118.84(17) yes
As2 . C30 . C35 . 120.75(18) yes
C31 . C30 . C35 . 120.4(2) yes
C30 . C31 . C32 . 119.5(2) yes
C30 . C31 . H311 . 120.3(2) no
C32 . C31 . H311 . 120.3(2) no
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . H321 . 119.8(3) no
C33 . C32 . H321 . 119.8(3) no
C32 . C33 . C34 . 119.7(2) yes
C32 . C33 . H331 . 120.2(3) no
C34 . C33 . H331 . 120.2(3) no
C33 . C34 . C35 . 120.5(2) yes
C33 . C34 . H341 . 119.7(3) no
C35 . C34 . H341 . 119.7(3) no
C30 . C35 . C34 . 119.5(2) yes
C30 . C35 . H351 . 120.3(2) no
C34 . C35 . H351 . 120.3(2) no
As2 . C40 . C41 . 118.76(18) yes
As2 . C40 . C45 . 120.65(17) yes
C41 . C40 . C45 . 120.6(2) yes
C40 . C41 . C42 . 119.4(2) yes
C40 . C41 . H411 . 120.3(2) no
C42 . C41 . H411 . 120.3(2) no
C41 . C42 . C43 . 120.1(2) yes
C41 . C42 . H421 . 119.9(3) no
C43 . C42 . H421 . 119.9(2) no
C42 . C43 . C44 . 120.2(2) yes
C42 . C43 . H431 . 119.9(2) no
C44 . C43 . H431 . 119.9(3) no
C43 . C44 . C45 . 120.2(2) yes
C43 . C44 . H441 . 119.9(3) no
C45 . C44 . H441 . 119.9(3) no
C40 . C45 . C44 . 119.5(2) yes
C40 . C45 . H451 . 120.2(2) no
C44 . C45 . H451 . 120.2(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 . Cr1 . 2.4442(4) yes
As1 . O1 . 1.8207(15) yes
As1 . C10 . 1.934(2) yes
As1 . C20 . 1.928(2) yes
As2 . Cr1 . 2.4262(4) yes
As2 . O1 . 1.8080(15) yes
As2 . C30 . 1.935(2) yes
As2 . C40 . 1.928(2) yes
Cr1 . C1 . 1.903(2) yes
Cr1 . C2 . 1.900(2) yes
Cr1 . C3 . 1.857(2) yes
Cr1 . C4 . 1.863(2) yes
O2 . C1 . 1.138(3) yes
O3 . C2 . 1.144(3) yes
O4 . C3 . 1.157(3) yes
O5 . C4 . 1.148(3) yes
C10 . C11 . 1.385(3) yes
C10 . C15 . 1.398(3) yes
C11 . C12 . 1.385(4) yes
C11 . H111 . 1.000(3) no
C12 . C13 . 1.380(4) yes
C12 . H121 . 1.000(3) no
C13 . C14 . 1.394(4) yes
C13 . H131 . 1.000(3) no
C14 . C15 . 1.383(4) yes
C14 . H141 . 1.000(3) no
C15 . H151 . 1.000(2) no
C20 . C21 . 1.393(3) yes
C20 . C25 . 1.390(3) yes
C21 . C22 . 1.391(3) yes
C21 . H211 . 1.000(3) no
C22 . C23 . 1.391(4) yes
C22 . H221 . 1.000(3) no
C23 . C24 . 1.380(4) yes
C23 . H231 . 1.000(2) no
C24 . C25 . 1.396(3) yes
C24 . H241 . 1.000(3) no
C25 . H251 . 1.000(2) no
C30 . C31 . 1.392(3) yes
C30 . C35 . 1.387(3) yes
C31 . C32 . 1.394(4) yes
C31 . H311 . 1.000(2) no
C32 . C33 . 1.380(4) yes
C32 . H321 . 1.000(3) no
C33 . C34 . 1.391(4) yes
C33 . H331 . 1.000(3) no
C34 . C35 . 1.390(4) yes
C34 . H341 . 1.000(3) no
C35 . H351 . 1.000(3) no
C40 . C41 . 1.391(3) yes
C40 . C45 . 1.388(3) yes
C41 . C42 . 1.395(3) yes
C41 . H411 . 1.000(3) no
C42 . C43 . 1.379(4) yes
C42 . H421 . 1.000(2) no
C43 . C44 . 1.393(4) yes
C43 . H431 . 1.000(2) no
C44 . C45 . 1.386(4) yes
C44 . H441 . 1.000(3) no
C45 . H451 . 1.000(2) no
