#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205922
loop_
_publ_author_name
'Steyl, Gideon'
'Roodt, Andreas'
_publ_section_title
;
 Carbonyl(triphenylarsine)(tropolonato)rhodium(I)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1212
_journal_page_last               m1214
_journal_paper_doi               10.1107/S1600536805015679
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh (C7 H5 O2) (C18 H15 As) (C O)]'
_chemical_formula_moiety         'C26 H20 As O3 Rh'
_chemical_formula_sum            'C26 H20 As O3 Rh'
_chemical_formula_weight         558.25
_chemical_name_systematic
;
Carbonyl(triphenylarsine)(tropolonato)rhodium(I).
;
_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   'riding model'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.550(5)
_cell_angle_beta                 103.623(5)
_cell_angle_gamma                101.722(5)
_cell_formula_units_Z            2
_cell_length_a                   8.996(5)
_cell_length_b                   9.387(5)
_cell_length_c                   14.137(5)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.071
_cell_measurement_theta_min      2.469
_cell_volume                     1119.5(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMAR-NT (Siemens, 1998)'
_computing_data_reduction        'SHELXTL (Siemens, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7120
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'First 80 frames repeated after collection'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1006P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                2446
_reflns_number_total             4552
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6514.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2205922
_cod_database_fobs_code          2205922
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Rh 0.72494(9) 0.27339(8) 0.15166(5) 0.0396(3) Uani d . 1 Rh
As1 0.81952(10) 0.14315(10) 0.27619(6) 0.0373(3) Uani d . 1 As
C25 0.5613(14) -0.2951(13) 0.1995(10) 0.074(3) Uani d . 1 C
H25 0.5224 -0.3658 0.1424 0.088 Uiso calc R 1 H
O12 0.6714(7) 0.4182(7) 0.0571(5) 0.0466(16) Uani d . 1 O
C01 0.5413(12) 0.1385(12) 0.1119(7) 0.049(3) Uani d . 1 C
C13 1.2913(13) 0.1962(13) 0.2791(9) 0.068(3) Uani d . 1 C
H13 1.3659 0.2657 0.2623 0.082 Uiso calc R 1 H
C24 0.5410(14) -0.3296(13) 0.2895(12) 0.079(4) Uani d . 1 C
H24 0.4867 -0.4242 0.2916 0.094 Uiso calc R 1 H
C34 0.8531(16) 0.4206(12) 0.5830(8) 0.065(3) Uani d . 1 C
H34 0.8563 0.4753 0.6429 0.078 Uiso calc R 1 H
C22 0.6779(12) -0.0911(11) 0.3705(8) 0.052(3) Uani d . 1 C
H22 0.7174 -0.0210 0.4279 0.062 Uiso calc R 1 H
C1 0.9347(12) 0.5323(11) 0.1306(6) 0.043(2) Uani d . 1 C
C16 1.0721(13) -0.0075(12) 0.3273(8) 0.059(3) Uani d . 1 C
H16 0.9968 -0.0785 0.3422 0.071 Uiso calc R 1 H
C11 1.0323(11) 0.1129(10) 0.2914(6) 0.042(2) Uani d . 1 C
C31 0.8385(10) 0.2540(9) 0.4044(6) 0.033(2) Uani d . 1 C
C7 1.0781(12) 0.6310(11) 0.1412(8) 0.055(3) Uani d . 1 C
H7 1.1620 0.6161 0.1887 0.066 Uiso calc R 1 H
C32 0.9600(13) 0.2624(11) 0.4864(7) 0.055(3) Uani d . 1 C
H32 1.0373 0.2112 0.4825 0.065 Uiso calc R 1 H
C35 0.7352(15) 0.4117(13) 0.5018(10) 0.070(3) Uani d . 1 C
H35 0.6564 0.4605 0.5064 0.084 Uiso calc R 1 H
O11 0.9316(8) 0.4302(7) 0.1864(5) 0.0519(18) Uani d . 1 O
O01 0.4199(9) 0.0565(9) 0.0850(6) 0.072(2) Uani d . 1 O
C21 0.7014(10) -0.0529(9) 0.2818(7) 0.036(2) Uani d . 1 C
C23 0.5981(13) -0.2291(13) 0.3748(10) 0.070(3) Uani d . 1 C
H23 0.5831 -0.2540 0.4342 0.084 Uiso calc R 1 H
C2 0.7840(12) 0.5255(11) 0.0596(6) 0.042(2) Uani d . 1 C
C26 0.6402(13) -0.1543(11) 0.1968(8) 0.057(3) Uani d . 1 C
H26 0.6517 -0.1281 0.1370 0.069 Uiso calc R 1 H
C14 1.3339(13) 0.0793(13) 0.3181(8) 0.063(3) Uani d . 1 C
H14 1.4373 0.0700 0.3287 0.076 Uiso calc R 1 H
C15 1.2250(14) -0.0227(14) 0.3411(9) 0.070(3) Uani d . 1 C
H15 1.2529 -0.1036 0.3663 0.084 Uiso calc R 1 H
C33 0.9668(16) 0.3482(13) 0.5754(8) 0.068(3) Uani d . 1 C
H33 1.0506 0.3559 0.6302 0.081 Uiso calc R 1 H
C36 0.7287(13) 0.3331(11) 0.4134(7) 0.052(3) Uani d . 1 C
H36 0.6485 0.3329 0.3581 0.062 Uiso calc R 1 H
C5 1.0228(13) 0.8014(12) 0.0231(8) 0.056(3) Uani d . 1 C
H5 1.0724 0.8790 -0.0025 0.068 Uiso calc R 1 H
C12 1.1385(13) 0.2127(12) 0.2643(8) 0.059(3) Uani d . 1 C
H12 1.1093 0.2911 0.2362 0.071 Uiso calc R 1 H
C6 1.1169(13) 0.7484(11) 0.0926(8) 0.056(3) Uani d . 1 C
H6 1.2229 0.7973 0.1105 0.067 Uiso calc R 1 H
C3 0.7594(12) 0.6341(12) 0.0011(7) 0.056(3) Uani d . 1 C
H3 0.6550 0.6232 -0.0335 0.067 Uiso calc R 1 H
C4 0.8630(15) 0.7545(12) -0.0143(8) 0.064(3) Uani d . 1 C
H4 0.8170 0.8122 -0.0563 0.077 Uiso calc R 1 H
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'
O O 0.0106 0.0060 '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'
Rh Rh -1.1178 0.9187 '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_publ_flag
C01 Rh O11 175.7(3) ?
C01 Rh O12 98.3(4) ?
O11 Rh O12 78.1(2) yes
C01 Rh As1 90.9(3) ?
O11 Rh As1 92.89(17) ?
O12 Rh As1 170.15(18) ?
C31 As1 C21 102.9(4) ?
C31 As1 C11 101.7(4) ?
C21 As1 C11 101.7(4) ?
C31 As1 Rh 109.7(2) yes
C21 As1 Rh 120.8(3) yes
C11 As1 Rh 117.6(3) yes
C26 C25 C24 118.6(12) ?
C26 C25 H25 120.7 ?
C24 C25 H25 120.7 ?
C2 O12 Rh 115.6(6) ?
O01 C01 Rh 177.0(10) yes
C14 C13 C12 120.8(10) ?
C14 C13 H13 119.6 ?
C12 C13 H13 119.6 ?
C23 C24 C25 122.1(11) ?
C23 C24 H24 118.9 ?
C25 C24 H24 118.9 ?
C35 C34 C33 118.6(11) ?
C35 C34 H34 120.7 ?
C33 C34 H34 120.7 ?
C23 C22 C21 121.3(10) ?
C23 C22 H22 119.3 ?
C21 C22 H22 119.3 ?
O11 C1 C7 118.0(9) ?
O11 C1 C2 115.1(8) ?
C7 C1 C2 126.9(9) ?
C11 C16 C15 119.6(10) ?
C11 C16 H16 120.2 ?
C15 C16 H16 120.2 ?
C12 C11 C16 120.7(10) ?
C12 C11 As1 118.4(7) ?
C16 C11 As1 120.9(7) ?
C36 C31 C32 118.0(9) ?
C36 C31 As1 118.5(7) ?
C32 C31 As1 123.5(7) ?
C1 C7 C6 130.7(10) ?
C1 C7 H7 114.6 ?
C6 C7 H7 114.6 ?
C31 C32 C33 119.7(11) ?
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
C34 C35 C36 121.7(12) ?
C34 C35 H35 119.2 ?
C36 C35 H35 119.2 ?
C1 O11 Rh 114.9(6) ?
C26 C21 C22 119.6(9) ?
C26 C21 As1 119.1(7) ?
C22 C21 As1 121.3(7) ?
C24 C23 C22 118.2(11) ?
C24 C23 H23 120.9 ?
C22 C23 H23 120.9 ?
O12 C2 C3 120.5(9) ?
O12 C2 C1 116.0(8) ?
C3 C2 C1 123.5(9) ?
C21 C26 C25 120.1(11) ?
C21 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C15 C14 C13 119.5(10) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C14 C15 C16 120.3(11) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C34 C33 C32 121.0(11) ?
C34 C33 H33 119.5 ?
C32 C33 H33 119.5 ?
C35 C36 C31 121.0(10) ?
C35 C36 H36 119.5 ?
C31 C36 H36 119.5 ?
C6 C5 C4 127.8(10) ?
C6 C5 H5 116.1 ?
C4 C5 H5 116.1 ?
C11 C12 C13 118.9(10) ?
C11 C12 H12 120.5 ?
C13 C12 H12 120.5 ?
C5 C6 C7 129.2(10) ?
C5 C6 H6 115.4 ?
C7 C6 H6 115.4 ?
C4 C3 C2 131.5(10) ?
C4 C3 H3 114.3 ?
C2 C3 H3 114.3 ?
C5 C4 C3 129.7(10) ?
C5 C4 H4 115.2 ?
C3 C4 H4 115.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C01 1.788(10) yes
Rh O11 2.039(6) yes
Rh O12 2.059(6) yes
Rh As1 2.3507(13) yes
As1 C31 1.936(9) ?
As1 C21 1.949(8) ?
As1 C11 1.957(9) ?
C25 C26 1.377(15) ?
C25 C24 1.392(17) ?
C25 H25 0.9300 ?
O12 C2 1.266(11) yes
C01 O01 1.151(11) yes
C13 C14 1.366(15) ?
C13 C12 1.384(15) ?
C13 H13 0.9300 ?
C24 C23 1.363(17) ?
C24 H24 0.9300 ?
C34 C35 1.348(16) ?
C34 C33 1.356(16) ?
C34 H34 0.9300 ?
C22 C23 1.363(14) ?
C22 C21 1.394(13) ?
C22 H22 0.9300 ?
C1 O11 1.309(10) yes
C1 C7 1.392(13) yes
C1 C2 1.470(13) yes
C16 C11 1.368(13) ?
C16 C15 1.382(15) ?
C16 H16 0.9300 ?
C11 C12 1.352(13) ?
C31 C36 1.370(13) ?
C31 C32 1.375(13) ?
C7 C6 1.393(13) yes
C7 H7 0.9300 ?
C32 C33 1.396(15) ?
C32 H32 0.9300 ?
C35 C36 1.360(14) ?
C35 H35 0.9300 ?
C21 C26 1.366(13) ?
C23 H23 0.9300 ?
C2 C3 1.403(12) yes
C26 H26 0.9300 ?
C14 C15 1.350(14) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C33 H33 0.9300 ?
C36 H36 0.9300 ?
C5 C6 1.349(14) yes
C5 C4 1.368(15) yes
C5 H5 0.9300 ?
C12 H12 0.9300 ?
C6 H6 0.9300 ?
C3 C4 1.385(14) yes
C3 H3 0.9300 ?
C4 H4 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C12 H12 O11 0.93 2.30 3.152(13) 152
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C01 Rh As1 C31 -110.7(4) yes
O11 Rh As1 C31 71.4(3) ?
C01 Rh As1 C21 8.7(4) yes
C01 Rh As1 C11 133.9(5) yes
O11 Rh As1 C11 -44.1(4) ?
C01 Rh O12 C2 -174.4(7) ?
O11 Rh O12 C2 3.3(6) ?
C26 C25 C24 C23 -0.8(19) ?
C15 C16 C11 C12 3.6(17) ?
C15 C16 C11 As1 -177.3(9) ?
C31 As1 C11 C12 -92.0(8) ?
C21 As1 C11 C12 162.0(8) ?
Rh As1 C11 C12 27.7(9) ?
C31 As1 C11 C16 88.9(9) ?
C21 As1 C11 C16 -17.1(9) ?
Rh As1 C11 C16 -151.3(8) ?
C21 As1 C31 C36 -94.0(7) ?
C11 As1 C31 C36 160.9(7) ?
Rh As1 C31 C36 35.7(7) ?
C21 As1 C31 C32 88.6(8) ?
C11 As1 C31 C32 -16.4(8) ?
Rh As1 C31 C32 -141.6(7) ?
O11 C1 C7 C6 179.6(11) ?
C2 C1 C7 C6 2.3(18) ?
C36 C31 C32 C33 0.9(14) ?
As1 C31 C32 C33 178.2(7) ?
C33 C34 C35 C36 -0.3(17) ?
C7 C1 O11 Rh -171.4(7) ?
C2 C1 O11 Rh 6.2(10) ?
O12 Rh O11 C1 -5.2(6) ?
As1 Rh O11 C1 178.7(6) ?
C23 C22 C21 C26 1.7(15) ?
C23 C22 C21 As1 -178.6(8) ?
C31 As1 C21 C26 167.8(7) ?
C11 As1 C21 C26 -87.2(8) ?
Rh As1 C21 C26 45.1(8) ?
C31 As1 C21 C22 -11.9(8) ?
C11 As1 C21 C22 93.1(8) ?
Rh As1 C21 C22 -134.5(7) ?
C25 C24 C23 C22 -0.2(19) ?
C21 C22 C23 C24 -0.2(17) ?
Rh O12 C2 C3 -177.5(7) ?
Rh O12 C2 C1 -1.1(10) ?
O11 C1 C2 O12 -3.4(12) yes
C7 C1 C2 O12 174.0(9) ?
O11 C1 C2 C3 172.9(9) ?
C7 C1 C2 C3 -9.7(16) yes
C22 C21 C26 C25 -2.7(15) ?
As1 C21 C26 C25 177.6(8) ?
C24 C25 C26 C21 2.3(17) ?
C12 C13 C14 C15 1(2) ?
C13 C14 C15 C16 -1.3(19) ?
C11 C16 C15 C14 -0.9(19) ?
C35 C34 C33 C32 -2.0(16) ?
C31 C32 C33 C34 1.7(16) ?
C34 C35 C36 C31 3.0(17) ?
C32 C31 C36 C35 -3.2(14) ?
As1 C31 C36 C35 179.3(8) ?
C16 C11 C12 C13 -4.0(17) ?
As1 C11 C12 C13 177.0(9) ?
C14 C13 C12 C11 1.6(19) ?
C4 C5 C6 C7 3(2) ?
C1 C7 C6 C5 2(2) ?
O12 C2 C3 C4 -175.1(11) ?
C1 C2 C3 C4 8.8(18) ?
C6 C5 C4 C3 -7(2) ?
C2 C3 C4 C5 1(2) ?
