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#$Date: 2023-04-03 11:42:57 +0300 (Mon, 03 Apr 2023) $
#$Revision: 282211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107004.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_8107004
loop_
_publ_author_name
'Elmakki, Mohammed A.'
'Koen, Renier'
'Drost, Ruben M.'
'Alexander, Orbett T.'
'Venter, Gertruida J. S.'
'Venter, Johan A.'
_publ_section_title
;
 Crystal structure of carbonyl(2-oxopyridin-1(2H)-olato-κ2 O,
 O′)(triphenylphosphine-\kP)rhodium(I), C24H19NO3PRh
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              781
_journal_page_last               783
_journal_paper_doi               10.1515/ncrs-2015-0266
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C24 H19 N O3 P Rh'
_chemical_formula_sum            'C24 H19 N O3 P Rh'
_chemical_formula_weight         503.28
_chemical_name_systematic
;
Carbonyl-(2-oxopyridin-1(2H)-olato-κ²O,
O')(triphenylphosphine)rhodium(I)
;
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.400(6)
_cell_angle_beta                 105.460(5)
_cell_angle_gamma                99.472(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1734(16)
_cell_length_b                   9.5433(18)
_cell_length_c                   12.342(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     1023.0(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17984
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.7594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+0.6689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.06
_reflns_number_gt                4548
_reflns_number_total             4923
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            suppl_ncrs-2015-0266_suppl.cif
_cod_data_source_block           15dma2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107004
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
C1 C 0.4056(2) 0.6885(2) 0.49627(17) 0.0210(4) Uani 1 1 d . . .
H1 H 0.4083 0.6079 0.5388 0.025 Uiso 1 1 calc R A 1
C2 C 0.3113(2) 0.7816(2) 0.50699(17) 0.0220(4) Uani 1 1 d . C .
H2 H 0.2496 0.7667 0.5577 0.026 Uiso 1 1 calc R . .
C3 C 0.3057(2) 0.8991(2) 0.44293(17) 0.0200(4) Uani 1 1 d . . .
H3 H 0.238 0.9629 0.4481 0.024 Uiso 1 1 calc R C .
C4 C 0.3986(2) 0.9212(2) 0.37292(17) 0.0183(4) Uani 1 1 d . C .
H4 H 0.3959 1.0011 0.3294 0.022 Uiso 1 1 calc R B 1
C5A C 0.49735(19) 0.71107(19) 0.42372(15) 0.0169(4) Uani 0.575(19) 1 d P C 1
N1A N 0.49599(18) 0.82837(19) 0.36512(15) 0.0163(4) Uani 0.575(19) 1 d P C 1
C5B C 0.49599(18) 0.82837(19) 0.36512(15) 0.0163(4) Uani 0.425(19) 1 d P C 2
N1B N 0.49735(19) 0.71107(19) 0.42372(15) 0.0169(4) Uani 0.425(19) 1 d P C 2
C6 C 0.8119(2) 0.5395(2) 0.30808(18) 0.0220(4) Uani 1 1 d . . .
C7 C 0.9853(2) 0.71552(19) 0.13962(17) 0.0159(4) Uani 1 1 d . C .
C8 C 1.0940(2) 0.6558(2) 0.21649(18) 0.0206(4) Uani 1 1 d . . .
H8 H 1.0901 0.6518 0.2925 0.025 Uiso 1 1 calc R . .
C9 C 1.2081(2) 0.6022(2) 0.1821(2) 0.0272(5) Uani 1 1 d . . .
H9 H 1.2812 0.5607 0.2345 0.033 Uiso 1 1 calc R . .
C10 C 1.2154(2) 0.6090(2) 0.0722(2) 0.0288(5) Uani 1 1 d . . .
H10 H 1.2947 0.5736 0.0495 0.035 Uiso 1 1 calc R . .
C11 C 1.1081(2) 0.6670(2) -0.0049(2) 0.0262(5) Uani 1 1 d . . .
H11 H 1.1129 0.671 -0.0807 0.031 Uiso 1 1 calc R . .
C12 C 0.9928(2) 0.7195(2) 0.02891(18) 0.0192(4) Uani 1 1 d . . .
H12 H 0.9184 0.7585 -0.0244 0.023 Uiso 1 1 calc R . .
C13 C 0.9591(2) 0.97303(19) 0.25031(16) 0.0143(4) Uani 1 1 d . C .
C14 C 0.9378(2) 1.0370(2) 0.34760(16) 0.0172(4) Uani 1 1 d . . .
H14 H 0.8599 0.9921 0.3788 0.021 Uiso 1 1 calc R . .
C15 C 1.0295(2) 1.1657(2) 0.39888(18) 0.0205(4) Uani 1 1 d . . .
H15 H 1.0154 1.2075 0.4657 0.025 Uiso 1 1 calc R . .
C16 C 1.1417(2) 1.2331(2) 0.35289(17) 0.0204(4) Uani 1 1 d . . .
H16 H 1.2042 1.3213 0.3878 0.024 Uiso 1 1 calc R . .
C17 C 1.1624(2) 1.1713(2) 0.25563(18) 0.0204(4) Uani 1 1 d . . .
H17 H 1.2384 1.2181 0.2234 0.024 Uiso 1 1 calc R . .
C18 C 1.0724(2) 1.0412(2) 0.20506(17) 0.0179(4) Uani 1 1 d . . .
H18 H 1.0884 0.9987 0.1392 0.021 Uiso 1 1 calc R . .
C19 C 0.7109(2) 0.8307(2) 0.05849(16) 0.0152(4) Uani 1 1 d . C .
C20 C 0.7147(2) 0.9619(2) 0.01416(16) 0.0174(4) Uani 1 1 d . . .
H20 H 0.7908 1.0411 0.0525 0.021 Uiso 1 1 calc R . .
C21 C 0.6079(2) 0.9784(2) -0.08618(17) 0.0205(4) Uani 1 1 d . . .
H21 H 0.6108 1.0689 -0.1157 0.025 Uiso 1 1 calc R . .
C22 C 0.4978(2) 0.8635(2) -0.14271(17) 0.0242(4) Uani 1 1 d . . .
H22 H 0.4253 0.8748 -0.2114 0.029 Uiso 1 1 calc R . .
C23 C 0.4928(2) 0.7314(2) -0.09932(18) 0.0260(5) Uani 1 1 d . . .
H23 H 0.4176 0.6521 -0.1385 0.031 Uiso 1 1 calc R . .
C24 C 0.5981(2) 0.7159(2) 0.00144(17) 0.0215(4) Uani 1 1 d . . .
H24 H 0.5932 0.626 0.0319 0.026 Uiso 1 1 calc R . .
O1 O 0.58582(15) 0.61978(15) 0.40856(12) 0.0197(3) Uani 1 1 d . . .
O2 O 0.59029(15) 0.85061(14) 0.29937(12) 0.0180(3) Uani 1 1 d . . .
O3 O 0.8626(2) 0.43752(18) 0.31264(17) 0.0400(4) Uani 1 1 d . . .
Rh1 Rh 0.716721(15) 0.691147(15) 0.302146(12) 0.01385(5) Uani 1 1 d . C .
P1 P 0.84533(5) 0.79792(5) 0.18922(4) 0.01287(10) Uani 1 1 d . . .
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 0 '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 0.006 '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'
P P 0.1023 0.0942 '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
C2 C1 C5A 120.32(19) . .
C2 C1 H1 119.8 . .
C5A C1 H1 119.8 . .
C1 C2 C3 119.72(18) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 119.34(18) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 N1A 120.27(18) . .
C3 C4 H4 119.9 . .
N1A C4 H4 119.9 . .
O1 C5A N1A 118.69(16) . .
O1 C5A C1 121.61(17) . .
N1A C5A C1 119.69(16) . .
O2 N1A C5A 118.46(15) . .
O2 N1A C4 120.95(16) . .
C5A N1A C4 120.58(16) . .
O3 C6 Rh1 175.01(18) . .
C12 C7 C8 118.91(17) . .
C12 C7 P1 121.60(15) . .
C8 C7 P1 119.34(15) . .
C9 C8 C7 120.1(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.32(19) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 119.6(2) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C7 C12 C11 120.8(2) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C18 C13 C14 118.92(17) . .
C18 C13 P1 121.21(14) . .
C14 C13 P1 119.79(14) . .
C15 C14 C13 120.50(18) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.15(19) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.75(18) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.25(18) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 120.41(18) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C24 118.98(17) . .
C20 C19 P1 123.90(15) . .
C24 C19 P1 117.11(15) . .
C19 C20 C21 120.49(18) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 120.02(19) . .
C22 C21 H21 120 . .
C20 C21 H21 120 . .
C21 C22 C23 120.08(19) . .
C21 C22 H22 120 . .
C23 C22 H22 120 . .
C24 C23 C22 119.7(2) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C19 120.68(19) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C5A O1 Rh1 111.64(11) . .
N1A O2 Rh1 111.82(11) . .
C6 Rh1 O2 174.16(7) . .
C6 Rh1 O1 95.46(7) . .
O2 Rh1 O1 79.26(5) . .
C6 Rh1 P1 92.83(6) . .
O2 Rh1 P1 92.51(4) . .
O1 Rh1 P1 171.61(4) . .
C19 P1 C13 105.55(9) . .
C19 P1 C7 103.16(9) . .
C13 P1 C7 101.59(8) . .
C19 P1 Rh1 110.06(6) . .
C13 P1 Rh1 113.08(6) . .
C7 P1 Rh1 121.84(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.363(3) .
C1 C5A 1.384(3) .
C1 H1 0.95 .
C2 C3 1.399(3) .
C2 H2 0.95 .
C3 C4 1.366(3) .
C3 H3 0.95 .
C4 N1A 1.376(2) .
C4 H4 0.95 .
C5A O1 1.324(2) .
C5A N1A 1.358(2) .
N1A O2 1.334(2) .
C6 O3 1.143(3) .
C6 Rh1 1.804(2) .
C7 C12 1.388(3) .
C7 C8 1.396(3) .
C7 P1 1.8308(19) .
C8 C9 1.390(3) .
C8 H8 0.95 .
C9 C10 1.380(3) .
C9 H9 0.95 .
C10 C11 1.380(3) .
C10 H10 0.95 .
C11 C12 1.391(3) .
C11 H11 0.95 .
C12 H12 0.95 .
C13 C18 1.390(3) .
C13 C14 1.399(3) .
C13 P1 1.8307(19) .
C14 C15 1.388(3) .
C14 H14 0.95 .
C15 C16 1.385(3) .
C15 H15 0.95 .
C16 C17 1.387(3) .
C16 H16 0.95 .
C17 C18 1.392(3) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C20 1.386(3) .
C19 C24 1.394(3) .
C19 P1 1.8248(19) .
C20 C21 1.393(3) .
C20 H20 0.95 .
C21 C22 1.380(3) .
C21 H21 0.95 .
C22 C23 1.389(3) .
C22 H22 0.95 .
C23 C24 1.387(3) .
C23 H23 0.95 .
C24 H24 0.95 .
O1 Rh1 2.0682(13) .
O2 Rh1 2.0558(13) .
Rh1 P1 2.2299(6) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5A C1 C2 C3 1.0(3) . . . .
C1 C2 C3 C4 -2.0(3) . . . .
C2 C3 C4 N1A 0.4(3) . . . .
C2 C1 C5A O1 -177.52(18) . . . .
C2 C1 C5A N1A 1.6(3) . . . .
O1 C5A N1A O2 -3.6(3) . . . .
C1 C5A N1A O2 177.24(17) . . . .
O1 C5A N1A C4 175.89(17) . . . .
C1 C5A N1A C4 -3.3(3) . . . .
C3 C4 N1A O2 -178.23(17) . . . .
C3 C4 N1A C5A 2.3(3) . . . .
C12 C7 C8 C9 0.3(3) . . . .
P1 C7 C8 C9 -175.29(15) . . . .
C7 C8 C9 C10 0.7(3) . . . .
C8 C9 C10 C11 -1.1(3) . . . .
C9 C10 C11 C12 0.4(3) . . . .
C8 C7 C12 C11 -1.0(3) . . . .
P1 C7 C12 C11 174.53(15) . . . .
C10 C11 C12 C7 0.6(3) . . . .
C18 C13 C14 C15 -0.8(3) . . . .
P1 C13 C14 C15 176.08(15) . . . .
C13 C14 C15 C16 1.1(3) . . . .
C14 C15 C16 C17 -0.3(3) . . . .
C15 C16 C17 C18 -0.8(3) . . . .
C14 C13 C18 C17 -0.3(3) . . . .
P1 C13 C18 C17 -177.11(15) . . . .
C16 C17 C18 C13 1.1(3) . . . .
C24 C19 C20 C21 -0.3(3) . . . .
P1 C19 C20 C21 -179.95(14) . . . .
C19 C20 C21 C22 -0.5(3) . . . .
C20 C21 C22 C23 0.4(3) . . . .
C21 C22 C23 C24 0.5(3) . . . .
C22 C23 C24 C19 -1.3(3) . . . .
C20 C19 C24 C23 1.3(3) . . . .
P1 C19 C24 C23 -179.12(16) . . . .
N1A C5A O1 Rh1 4.1(2) . . . .
C1 C5A O1 Rh1 -176.74(15) . . . .
C5A N1A O2 Rh1 1.0(2) . . . .
C4 N1A O2 Rh1 -178.45(14) . . . .
N1A O2 Rh1 O1 0.87(12) . . . .
N1A O2 Rh1 P1 -177.52(11) . . . .
C5A O1 Rh1 C6 179.88(13) . . . .
C5A O1 Rh1 O2 -2.63(12) . . . .
C20 C19 P1 C13 6.80(18) . . . .
C24 C19 P1 C13 -172.81(15) . . . .
C20 C19 P1 C7 -99.42(17) . . . .
C24 C19 P1 C7 80.98(16) . . . .
C20 C19 P1 Rh1 129.12(15) . . . .
C24 C19 P1 Rh1 -50.48(16) . . . .
C18 C13 P1 C19 -74.19(16) . . . .
C14 C13 P1 C19 109.02(15) . . . .
C18 C13 P1 C7 33.16(17) . . . .
C14 C13 P1 C7 -143.63(15) . . . .
C18 C13 P1 Rh1 165.44(13) . . . .
C14 C13 P1 Rh1 -11.35(16) . . . .
C12 C7 P1 C19 14.01(18) . . . .
C8 C7 P1 C19 -170.47(15) . . . .
C12 C7 P1 C13 -95.19(16) . . . .
C8 C7 P1 C13 80.32(16) . . . .
C12 C7 P1 Rh1 138.06(14) . . . .
C8 C7 P1 Rh1 -46.43(17) . . . .
C6 Rh1 P1 C19 121.85(10) . . . .
O2 Rh1 P1 C19 -55.79(8) . . . .
C6 Rh1 P1 C13 -120.39(9) . . . .
O2 Rh1 P1 C13 61.97(7) . . . .
C6 Rh1 P1 C7 1.05(10) . . . .
O2 Rh1 P1 C7 -176.59(8) . . . .
