#------------------------------------------------------------------------------
#$Date: 2023-03-10 12:18:36 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106919.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_8106919
loop_
_publ_author_name
'Drost, Ruben M.'
'Koen, Renier'
'Roodt, Andreas'
'Venter, Johan A.'
_publ_section_title
;
 Crystal structure of monocarbonyl(N-nitroso-N-oxido-phenylamine-κ2
 O,O′)(triphenylarsine-\kAs)rhodium(I), C25H20AsN2O3Rh
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              493
_journal_page_last               495
_journal_paper_doi               10.1515/ncrs-2015-0158
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C25 H20 As N2 O3 Rh'
_chemical_formula_sum            'C25 H20 As N2 O3 Rh'
_chemical_formula_weight         574.26
_chemical_name_common            'Carbonyl Rhodium(I)triphenylarsine cupferrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.789(5)
_cell_angle_beta                 107.971(5)
_cell_angle_gamma                94.089(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2781(15)
_cell_length_b                   10.1405(15)
_cell_length_c                   13.303(2)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.90
_cell_volume                     1162.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20663
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             572.0
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0578
_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)+(0.0914P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                2906
_reflns_number_total             5624
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            suppl_ncrs-2015-0158_suppl.cif
_cod_data_source_block           15drd1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.48243(6) 0.48601(5) 0.21844(5) 0.0453(2) Uani 1 1 d . . .
As1 As 0.51097(7) 0.69278(7) 0.33703(6) 0.0395(2) Uani 1 1 d . . .
O1 O 0.8147(7) 0.4818(8) 0.2998(6) 0.095(2) Uani 1 1 d . . .
O2 O 0.2500(5) 0.4625(5) 0.1635(4) 0.0496(12) Uani 1 1 d . . .
C45 C -0.2148(11) 0.3553(14) 0.0401(8) 0.091(4) Uani 1 1 d . . .
H45 H -0.2805 0.4159 0.0534 0.109 Uiso 1 1 calc R . .
N1 N 0.2830(8) 0.2705(7) 0.0575(6) 0.0655(19) Uani 1 1 d . . .
O3 O 0.4286(6) 0.3126(5) 0.1028(5) 0.0665(16) Uani 1 1 d . . .
C33 C 0.8541(10) 0.8682(9) 0.6279(7) 0.067(2) Uani 1 1 d . . .
H33 H 0.9024 0.9545 0.6640 0.081 Uiso 1 1 calc R . .
N2 N 0.1985(7) 0.3489(7) 0.0924(5) 0.0514(16) Uani 1 1 d . . .
C43 C -0.1792(16) 0.1414(14) -0.0362(9) 0.109(5) Uani 1 1 d . . .
H43 H -0.2201 0.0543 -0.0747 0.130 Uiso 1 1 calc R . .
C15 C 0.1807(11) 0.7659(9) 0.4908(8) 0.074(3) Uani 1 1 d . . .
H15 H 0.1752 0.7774 0.5603 0.089 Uiso 1 1 calc R . .
C42 C -0.0227(11) 0.1772(10) -0.0039(8) 0.080(3) Uani 1 1 d . . .
H42 H 0.0411 0.1157 -0.0192 0.097 Uiso 1 1 calc R . .
C35 C 0.8258(10) 0.6330(10) 0.6214(8) 0.074(3) Uani 1 1 d . . .
H35 H 0.8547 0.5587 0.6515 0.088 Uiso 1 1 calc R . .
C25 C 0.6821(9) 0.9513(9) 0.1745(7) 0.066(2) Uani 1 1 d . . .
H25 H 0.7496 0.9473 0.1352 0.079 Uiso 1 1 calc R . .
C14 C 0.0553(10) 0.7686(10) 0.4070(9) 0.078(3) Uani 1 1 d . . .
H14 H -0.0362 0.7825 0.4195 0.094 Uiso 1 1 calc R . .
C21 C 0.5551(7) 0.8493(7) 0.2788(6) 0.0415(16) Uani 1 1 d . . .
C22 C 0.4927(8) 0.9673(7) 0.2986(6) 0.0499(18) Uani 1 1 d . . .
H22 H 0.4308 0.9740 0.3420 0.060 Uiso 1 1 calc R . .
C41 C 0.0352(9) 0.3068(9) 0.0517(6) 0.056(2) Uani 1 1 d . . .
C26 C 0.6483(8) 0.8389(8) 0.2154(6) 0.054(2) Uani 1 1 d . . .
H26 H 0.6878 0.7589 0.2001 0.065 Uiso 1 1 calc R . .
C34 C 0.8974(10) 0.7596(9) 0.6728(7) 0.068(2) Uani 1 1 d . . .
H34 H 0.9756 0.7721 0.7385 0.082 Uiso 1 1 calc R . .
C31 C 0.6670(8) 0.7247(7) 0.4763(6) 0.0424(16) Uani 1 1 d . . .
C11 C 0.3248(8) 0.7286(7) 0.3703(6) 0.0422(17) Uani 1 1 d . . .
C46 C -0.0581(9) 0.3983(11) 0.0765(7) 0.069(3) Uani 1 1 d . . .
H46 H -0.0181 0.4852 0.1158 0.083 Uiso 1 1 calc R . .
C23 C 0.5228(9) 1.0750(8) 0.2534(7) 0.057(2) Uani 1 1 d . . .
H23 H 0.4788 1.1533 0.2649 0.069 Uiso 1 1 calc R . .
C1 C 0.6849(10) 0.4880(8) 0.2681(8) 0.066(2) Uani 1 1 d . . .
C24 C 0.6180(10) 1.0667(9) 0.1912(7) 0.067(2) Uani 1 1 d . . .
H24 H 0.6383 1.1391 0.1610 0.081 Uiso 1 1 calc R . .
C32 C 0.7404(8) 0.8514(7) 0.5303(6) 0.0512(19) Uani 1 1 d . . .
H32 H 0.7127 0.9262 0.5005 0.061 Uiso 1 1 calc R . .
C36 C 0.7103(9) 0.6164(8) 0.5240(7) 0.060(2) Uani 1 1 d . . .
H36 H 0.6602 0.5302 0.4895 0.072 Uiso 1 1 calc R . .
C16 C 0.3201(9) 0.7457(8) 0.4733(7) 0.057(2) Uani 1 1 d . . .
H16 H 0.4074 0.7439 0.5307 0.069 Uiso 1 1 calc R . .
C44 C -0.2744(12) 0.2267(16) -0.0145(9) 0.095(4) Uani 1 1 d . . .
H44 H -0.3790 0.1989 -0.0361 0.114 Uiso 1 1 calc R . .
C12 C 0.1958(8) 0.7304(8) 0.2848(7) 0.054(2) Uani 1 1 d . . .
H12 H 0.1996 0.7178 0.2148 0.065 Uiso 1 1 calc R . .
C13 C 0.0598(9) 0.7514(9) 0.3046(8) 0.067(2) Uani 1 1 d . . .
H13 H -0.0281 0.7536 0.2478 0.081 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Rh1 O2 173.8(3) . .
C1 Rh1 O3 98.8(3) . .
O2 Rh1 O3 77.2(2) . .
C1 Rh1 As1 88.7(3) . .
O2 Rh1 As1 95.58(14) . .
O3 Rh1 As1 171.93(16) . .
C31 As1 C11 104.0(3) . .
C31 As1 C21 103.0(3) . .
C11 As1 C21 102.5(3) . .
C31 As1 Rh1 118.6(2) . .
C11 As1 Rh1 113.2(2) . .
C21 As1 Rh1 113.7(2) . .
N2 O2 Rh1 109.5(4) . .
C44 C45 C46 121.9(12) . .
N2 N1 O3 113.1(7) . .
N1 O3 Rh1 115.3(5) . .
C34 C33 C32 120.8(8) . .
N1 N2 O2 124.7(6) . .
N1 N2 C41 117.3(7) . .
O2 N2 C41 118.0(6) . .
C44 C43 C42 122.8(12) . .
C14 C15 C16 120.0(9) . .
C41 C42 C43 117.7(11) . .
C34 C35 C36 119.2(8) . .
C24 C25 C26 121.3(8) . .
C13 C14 C15 121.3(8) . .
C26 C21 C22 120.5(6) . .
C26 C21 As1 118.2(5) . .
C22 C21 As1 121.3(5) . .
C23 C22 C21 119.7(7) . .
C42 C41 C46 121.7(8) . .
C42 C41 N2 120.5(8) . .
C46 C41 N2 117.7(8) . .
C21 C26 C25 118.5(7) . .
C35 C34 C33 120.0(8) . .
C32 C31 C36 118.0(7) . .
C32 C31 As1 122.7(5) . .
C36 C31 As1 119.3(6) . .
C16 C11 C12 120.9(7) . .
C16 C11 As1 121.8(6) . .
C12 C11 As1 117.2(6) . .
C41 C46 C45 117.3(10) . .
C24 C23 C22 120.3(8) . .
O1 C1 Rh1 176.3(8) . .
C25 C24 C23 119.5(7) . .
C31 C32 C33 120.4(7) . .
C31 C36 C35 121.6(8) . .
C11 C16 C15 118.7(8) . .
C43 C44 C45 118.6(11) . .
C11 C12 C13 119.0(8) . .
C14 C13 C12 120.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 1.786(9) .
Rh1 O2 2.034(5) .
Rh1 O3 2.047(5) .
Rh1 As1 2.3438(10) .
As1 C31 1.926(7) .
As1 C11 1.953(7) .
As1 C21 1.951(6) .
O1 C1 1.157(9) .
O2 N2 1.312(8) .
C45 C44 1.364(16) .
C45 C46 1.393(12) .
N1 N2 1.285(9) .
N1 O3 1.303(8) .
C33 C34 1.368(11) .
C33 C32 1.372(10) .
N2 C41 1.446(9) .
C43 C44 1.340(17) .
C43 C42 1.383(14) .
C15 C14 1.346(13) .
C15 C16 1.405(11) .
C42 C41 1.373(12) .
C35 C34 1.362(12) .
C35 C36 1.377(11) .
C25 C24 1.366(12) .
C25 C26 1.399(10) .
C14 C13 1.357(13) .
C21 C26 1.380(9) .
C21 C22 1.387(10) .
C22 C23 1.384(10) .
C41 C46 1.381(12) .
C31 C32 1.375(10) .
C31 C36 1.384(9) .
C11 C16 1.367(10) .
C11 C12 1.377(10) .
C23 C24 1.381(11) .
C12 C13 1.390(10) .
