Crystal structure of monocarbonyl(N-nitroso-N-oxido-phenylamine-κ2 O,O′)(triphenylarsine-κAs)rhodium(I), C25H20AsN2O3Rh
Drost, Ruben M.; Koen, Renier; Roodt, Andreas; Venter, Johan A.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 493–495; doi:10.1515/ncrs-2015-0158

data_8106919
_publ_section_title
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 Crystal structure of monocarbonyl(N-nitroso-N-oxido-phenylamine-\k2
 O,O&#x2032;)(triphenylarsine-\kAs)rhodium(I), C25H20AsN2O3Rh
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0158_suppl.cif
_cod_data_source_block           15drd1_0m
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106919