#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207436.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_2207436
loop_
_publ_author_name
'Janse van Rensburg, J. Marthinus'
'Roodt, Andreas'
'Muller, Alfred'
'Meijboom, Reinout'
_publ_section_title
;
 Carbonyl(8-hydroxyquinolinato)[tris(2-methylphenyl)
 phosphite]rhodium(I)
;
_journal_coeditor_code           BD6017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2743
_journal_page_last               m2745
_journal_paper_doi               10.1107/S1600536805038912
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh (C9 H6 N O) (C21 H21 O P) (C O)]'
_chemical_formula_moiety         'C31 H27 N O5 P Rh'
_chemical_formula_sum            'C31 H27 N O5 P Rh'
_chemical_formula_weight         627.42
_chemical_name_systematic
;
Carbonyl(8-hydroxyquinolinato)[tris(2-methylphenyl) phosphite]rhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.546(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.652(5)
_cell_length_b                   20.370(5)
_cell_length_c                   18.173(5)
_cell_measurement_reflns_used    3375
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      2.289
_cell_volume                     2775(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker X8 Apex 4K Kappa CCD
;
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15688
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            ' yellow'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.952
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+2.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                4794
_reflns_number_total             6869
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bd6017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2207436
_cod_database_fobs_code          2207436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.05678(3) 0.067539(13) 0.326437(13) 0.01445(7) Uani d . 1 Rh
P -0.00499(11) 0.06430(4) 0.20356(4) 0.01362(17) Uani d . 1 P
N 0.1378(3) 0.05940(13) 0.44269(13) 0.0147(6) Uani d . 1 N
O1 -0.1307(3) 0.12303(11) 0.16663(11) 0.0155(5) Uani d . 1 O
O2 -0.0890(3) -0.00198(11) 0.16393(11) 0.0159(5) Uani d . 1 O
O3 0.1552(3) 0.06341(11) 0.15795(11) 0.0157(4) Uani d . 1 O
O4 0.1849(3) -0.02005(11) 0.33090(11) 0.0177(5) Uani d . 1 O
O5 -0.1252(4) 0.19580(13) 0.32860(13) 0.0315(6) Uani d . 1 O
C1 0.1149(4) 0.09986(18) 0.49657(17) 0.0193(7) Uani d . 1 C
H1 0.0574 0.1397 0.4836 0.023 Uiso calc R 1 H
C2 0.1748(5) 0.08479(18) 0.57323(17) 0.0234(8) Uani d . 1 C
H2 0.1559 0.1143 0.6099 0.028 Uiso calc R 1 H
C3 0.2600(4) 0.02715(19) 0.59320(17) 0.0225(8) Uani d . 1 C
H3 0.2978 0.0168 0.6437 0.027 Uiso calc R 1 H
C4 0.2914(4) -0.01726(17) 0.53755(17) 0.0177(7) Uani d . 1 C
C5 0.3786(5) -0.07805(18) 0.55240(18) 0.0229(8) Uani d . 1 C
H5 0.4222 -0.0913 0.6016 0.027 Uiso calc R 1 H
C6 0.3987(5) -0.11744(18) 0.49374(19) 0.0238(8) Uani d . 1 C
H6 0.4558 -0.1577 0.5039 0.029 Uiso calc R 1 H
C7 0.3357(4) -0.09897(17) 0.41837(18) 0.0196(7) Uani d . 1 C
H7 0.3531 -0.1269 0.38 0.024 Uiso calc R 1 H
C8 0.2481(4) -0.03985(16) 0.40065(17) 0.0158(7) Uani d . 1 C
C9 0.2252(4) 0.00100(16) 0.46175(16) 0.0151(6) Uani d . 1 C
C10 -0.0562(5) 0.14565(17) 0.32612(17) 0.0195(7) Uani d . 1 C
C11 -0.1745(4) 0.13945(16) 0.08956(16) 0.0136(6) Uani d . 1 C
C12 -0.1348(4) 0.20310(16) 0.07077(17) 0.0157(6) Uani d . 1 C
C13 -0.1887(5) 0.22094(18) -0.00451(18) 0.0218(8) Uani d . 1 C
H13 -0.165 0.2631 -0.0194 0.026 Uiso calc R 1 H
C14 -0.2765(5) 0.17738(18) -0.05743(17) 0.0215(8) Uani d . 1 C
H14 -0.3096 0.1903 -0.1074 0.026 Uiso calc R 1 H
C15 -0.3154(5) 0.11482(18) -0.03664(17) 0.0210(7) Uani d . 1 C
H15 -0.3762 0.0858 -0.0723 0.025 Uiso calc R 1 H
C16 -0.2633(4) 0.09524(17) 0.03796(17) 0.0169(7) Uani d . 1 C
H16 -0.2881 0.0531 0.0527 0.02 Uiso calc R 1 H
C21 -0.2194(4) -0.03825(16) 0.19084(16) 0.0137(6) Uani d . 1 C
C22 -0.1789(4) -0.10423(16) 0.20556(17) 0.0157(7) Uani d . 1 C
C23 -0.3114(4) -0.14183(18) 0.22786(17) 0.0198(7) Uani d . 1 C
H23 -0.2912 -0.1863 0.2374 0.024 Uiso calc R 1 H
C24 -0.4719(5) -0.11478(18) 0.23614(17) 0.0211(7) Uani d . 1 C
H24 -0.5573 -0.141 0.2516 0.025 Uiso calc R 1 H
C25 -0.5064(5) -0.04890(18) 0.22164(17) 0.0210(8) Uani d . 1 C
H25 -0.614 -0.0307 0.2278 0.025 Uiso calc R 1 H
C26 -0.3794(4) -0.01007(17) 0.19775(16) 0.0181(7) Uani d . 1 C
H26 -0.4017 0.0341 0.1866 0.022 Uiso calc R 1 H
C31 0.2679(4) 0.11718(16) 0.15672(18) 0.0174(7) Uani d . 1 C
C32 0.2959(5) 0.13632(17) 0.08543(19) 0.0213(7) Uani d . 1 C
C33 0.4075(5) 0.18971(19) 0.0843(2) 0.0301(9) Uani d . 1 C
H33 0.4281 0.2044 0.0383 0.036 Uiso calc R 1 H
C34 0.4892(5) 0.22190(19) 0.1488(3) 0.0339(10) Uani d . 1 C
H34 0.5613 0.2582 0.1458 0.041 Uiso calc R 1 H
C35 0.4639(5) 0.20031(19) 0.2177(2) 0.0295(9) Uani d . 1 C
H35 0.5215 0.2212 0.2613 0.035 Uiso calc R 1 H
C36 0.3531(4) 0.14754(18) 0.2220(2) 0.0222(8) Uani d . 1 C
H36 0.336 0.1326 0.2684 0.027 Uiso calc R 1 H
C121 -0.0418(5) 0.25081(16) 0.12883(18) 0.0208(7) Uani d . 1 C
H12A -0.0823 0.2443 0.175 0.031 Uiso calc R 1 H
H12B -0.0683 0.2949 0.1114 0.031 Uiso calc R 1 H
H12C 0.0847 0.2437 0.1372 0.031 Uiso calc R 1 H
C221 -0.0026(5) -0.13218(17) 0.19848(19) 0.0213(7) Uani d . 1 C
H22A 0.0886 -0.1154 0.2381 0.032 Uiso calc R 1 H
H22B 0.0236 -0.1199 0.1508 0.032 Uiso calc R 1 H
H22C -0.0065 -0.1792 0.2019 0.032 Uiso calc R 1 H
C321 0.2116(5) 0.09979(19) 0.01527(19) 0.0278(9) Uani d . 1 C
H32A 0.2708 0.1113 -0.0247 0.042 Uiso calc R 1 H
H32B 0.0877 0.1114 0.0015 0.042 Uiso calc R 1 H
H32C 0.2224 0.0534 0.0244 0.042 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 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'
P P 0.1023 0.0942 '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
C10 Rh O4 177.93(11) ?
C10 Rh N 96.78(12) ?
O4 Rh N 81.16(9) y
C10 Rh P 91.02(10) y
O4 Rh P 91.05(6) ?
N Rh P 172.11(8) ?
O1 P O2 106.78(12) ?
O1 P O3 104.40(12) ?
O2 P O3 92.13(12) ?
O1 P Rh 113.28(8) ?
O2 P Rh 117.97(9) ?
O3 P Rh 119.60(9) ?
C1 N C9 119.0(3) ?
C1 N Rh 130.2(2) ?
C9 N Rh 110.79(19) ?
C11 O1 P 126.67(19) ?
C21 O2 P 122.34(19) ?
C31 O3 P 122.4(2) ?
C8 O4 Rh 112.7(2) ?
N C1 C2 122.2(3) ?
N C1 H1 118.9 ?
C2 C1 H1 118.9 ?
C3 C2 C1 119.7(3) ?
C3 C2 H2 120.1 ?
C1 C2 H2 120.1 ?
C2 C3 C4 120.3(3) ?
C2 C3 H3 119.9 ?
C4 C3 H3 119.9 ?
C5 C4 C3 124.6(3) ?
C5 C4 C9 118.7(3) ?
C3 C4 C9 116.6(3) ?
C6 C5 C4 119.3(3) ?
C6 C5 H5 120.3 ?
C4 C5 H5 120.3 ?
C5 C6 C7 122.1(3) ?
C5 C6 H6 119 ?
C7 C6 H6 119 ?
C8 C7 C6 120.9(3) ?
C8 C7 H7 119.5 ?
C6 C7 H7 119.5 ?
O4 C8 C7 123.6(3) ?
O4 C8 C9 119.3(3) ?
C7 C8 C9 117.1(3) ?
N C9 C4 122.2(3) ?
N C9 C8 116.0(3) ?
C4 C9 C8 121.8(3) ?
O5 C10 Rh 177.5(3) y
C16 C11 C12 123.0(3) ?
C16 C11 O1 120.4(3) ?
C12 C11 O1 116.4(3) ?
C11 C12 C13 116.6(3) ?
C11 C12 C121 121.8(3) ?
C13 C12 C121 121.7(3) ?
C14 C13 C12 121.5(3) ?
C14 C13 H13 119.2 ?
C12 C13 H13 119.2 ?
C15 C14 C13 120.3(3) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C16 119.7(3) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C11 C16 C15 118.8(3) ?
C11 C16 H16 120.6 ?
C15 C16 H16 120.6 ?
C26 C21 C22 123.4(3) ?
C26 C21 O2 121.2(3) ?
C22 C21 O2 115.3(3) ?
C21 C22 C23 116.1(3) ?
C21 C22 C221 121.4(3) ?
C23 C22 C221 122.5(3) ?
C24 C23 C22 121.8(3) ?
C24 C23 H23 119.1 ?
C22 C23 H23 119.1 ?
C23 C24 C25 120.4(3) ?
C23 C24 H24 119.8 ?
C25 C24 H24 119.8 ?
C24 C25 C26 119.6(3) ?
C24 C25 H25 120.2 ?
C26 C25 H25 120.2 ?
C21 C26 C25 118.7(3) ?
C21 C26 H26 120.6 ?
C25 C26 H26 120.6 ?
C36 C31 O3 121.6(3) ?
C36 C31 C32 122.2(3) ?
O3 C31 C32 116.1(3) ?
C33 C32 C31 116.0(3) ?
C33 C32 C321 122.4(3) ?
C31 C32 C321 121.6(3) ?
C34 C33 C32 122.4(4) ?
C34 C33 H33 118.8 ?
C32 C33 H33 118.8 ?
C35 C34 C33 119.9(4) ?
C35 C34 H34 120 ?
C33 C34 H34 120 ?
C34 C35 C36 120.0(4) ?
C34 C35 H35 120 ?
C36 C35 H35 120 ?
C31 C36 C35 119.3(3) ?
C31 C36 H36 120.3 ?
C35 C36 H36 120.3 ?
C12 C121 H12A 109.5 ?
C12 C121 H12B 109.5 ?
H12A C121 H12B 109.5 ?
C12 C121 H12C 109.5 ?
H12A C121 H12C 109.5 ?
H12B C121 H12C 109.5 ?
C22 C221 H22A 109.5 ?
C22 C221 H22B 109.5 ?
H22A C221 H22B 109.5 ?
C22 C221 H22C 109.5 ?
H22A C221 H22C 109.5 ?
H22B C221 H22C 109.5 ?
C32 C321 H32A 109.5 ?
C32 C321 H32B 109.5 ?
H32A C321 H32B 109.5 ?
C32 C321 H32C 109.5 ?
H32A C321 H32C 109.5 ?
H32B C321 H32C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C10 1.810(4) y
Rh O4 2.030(2) y
Rh N 2.086(2) y
Rh P 2.1890(10) y
P O1 1.596(2) y
P O2 1.603(2) y
P O3 1.611(2) y
N C1 1.318(4) ?
N C9 1.375(4) ?
O1 C11 1.413(3) ?
O2 C21 1.406(4) ?
O3 C31 1.397(4) ?
O4 C8 1.326(4) ?
O5 C10 1.155(4) y
C1 C2 1.410(4) ?
C1 H1 0.93 ?
C2 C3 1.357(5) ?
C2 H2 0.93 ?
C3 C4 1.413(5) ?
C3 H3 0.93 ?
C4 C5 1.407(5) ?
C4 C9 1.419(4) ?
C5 C6 1.367(5) ?
C5 H5 0.93 ?
C6 C7 1.409(5) ?
C6 H6 0.93 ?
C7 C8 1.385(5) ?
C7 H7 0.93 ?
C8 C9 1.426(4) ?
C11 C16 1.377(4) ?
C11 C12 1.390(4) ?
C12 C13 1.396(4) ?
C12 C121 1.505(4) ?
C13 C14 1.380(5) ?
C13 H13 0.93 ?
C14 C15 1.378(5) ?
C14 H14 0.93 ?
C15 C16 1.393(4) ?
C15 H15 0.93 ?
C16 H16 0.93 ?
C21 C26 1.381(5) ?
C21 C22 1.393(4) ?
C22 C23 1.394(5) ?
C22 C221 1.494(5) ?
C23 C24 1.382(5) ?
C23 H23 0.93 ?
C24 C25 1.383(5) ?
C24 H24 0.93 ?
C25 C26 1.388(5) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
C31 C36 1.380(5) ?
C31 C32 1.410(4) ?
C32 C33 1.386(5) ?
C32 C321 1.506(5) ?
C33 C34 1.379(6) ?
C33 H33 0.93 ?
C34 C35 1.376(6) ?
C34 H34 0.93 ?
C35 C36 1.381(5) ?
C35 H35 0.93 ?
C36 H36 0.93 ?
C121 H12A 0.96 ?
C121 H12B 0.96 ?
C121 H12C 0.96 ?
C221 H22A 0.96 ?
C221 H22B 0.96 ?
C221 H22C 0.96 ?
C321 H32A 0.96 ?
C321 H32B 0.96 ?
C321 H32C 0.96 ?
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
C16 H16 O2 0.93 2.54 3.118(4) 120.9
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
O1 P Rh C10 -5.51(15)
O2 P Rh C10 -131.27(15)
O3 P Rh C10 118.24(15)
