#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/39/2203994.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_2203994
loop_
_publ_author_name
'Meijboom, Reinout'
'Muller, Alfred'
'Roodt, Andreas'
_publ_section_title
;
 trans-Carbonylchlorobis[tris(2-methylphenyl)phosphito]rhodium(I)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1071
_journal_page_last               m1073
_journal_paper_doi               10.1107/S1600536804015594
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Rl (C21 H21 O3 P)2 Cl (C O)]'
_chemical_formula_moiety         'C43 H42 Cl O7 P2 Rh'
_chemical_formula_sum            'C43 H42 Cl O7 P2 Rh'
_chemical_formula_weight         871.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.12(3)
_cell_angle_beta                 104.65(3)
_cell_angle_gamma                102.46(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1871(16)
_cell_length_b                   10.785(2)
_cell_length_c                   13.101(3)
_cell_measurement_reflns_used    828
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.68
_cell_volume                     1049.1(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
;
        Bruker SMART 1K CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7011
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.7638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.445
_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     262
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0405P)²+0.1712P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3453
_reflns_number_total             4966
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6394.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2203994
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 0.5 0 0.5 0.04413(12) Uani d S 1 Rh
P 0.56366(9) 0.01962(7) 0.68428(5) 0.04387(18) Uani d . 1 P
Cl 0.6863(5) 0.2167(4) 0.5259(4) 0.0599(10) Uani d P 0.5 Cl
O1 0.4111(3) 0.01895(18) 0.74017(15) 0.0544(5) Uani d . 1 O
O2 0.7173(2) 0.14983(18) 0.75587(14) 0.0501(5) Uani d . 1 O
O3 0.6140(3) -0.09935(19) 0.72860(15) 0.0563(5) Uani d . 1 O
C11 0.3198(4) 0.1160(3) 0.7463(2) 0.0491(7) Uani d . 1 C
C21 0.7723(4) 0.2050(3) 0.8717(2) 0.0510(7) Uani d . 1 C
C31 0.7065(4) -0.1809(3) 0.6847(2) 0.0508(7) Uani d . 1 C
C12 0.2988(4) 0.1661(3) 0.8469(2) 0.0536(7) Uani d . 1 C
C16 0.2472(4) 0.1533(3) 0.6536(2) 0.0639(9) Uani d . 1 C
H16 0.2617 0.1169 0.5867 0.077 Uiso calc R 1 H
C36 0.8639(4) -0.1259(3) 0.6699(2) 0.0598(8) Uani d . 1 C
H36 0.9077 -0.0347 0.6855 0.072 Uiso calc R 1 H
C32 0.6344(5) -0.3164(3) 0.6643(2) 0.0616(9) Uani d . 1 C
C22 0.7599(4) 0.3295(3) 0.9095(2) 0.0632(9) Uani d . 1 C
C13 0.2038(4) 0.2580(3) 0.8522(3) 0.0676(9) Uani d . 1 C
H13 0.1882 0.2942 0.9188 0.081 Uiso calc R 1 H
C26 0.8472(4) 0.1365(3) 0.9400(3) 0.0666(9) Uani d . 1 C
H26 0.8575 0.0531 0.9111 0.08 Uiso calc R 1 H
C121 0.3753(5) 0.1240(4) 0.9472(3) 0.0752(10) Uani d . 1 C
H12A 0.3554 0.0298 0.927 0.113 Uiso calc R 1 H
H12B 0.3196 0.1484 1.0016 0.113 Uiso calc R 1 H
H12C 0.4996 0.167 0.9769 0.113 Uiso calc R 1 H
C35 0.9560(5) -0.2090(4) 0.6313(3) 0.0773(10) Uani d . 1 C
H35 1.0628 -0.1742 0.6209 0.093 Uiso calc R 1 H
C15 0.1540(5) 0.2444(4) 0.6620(3) 0.0759(10) Uani d . 1 C
H15 0.1056 0.2707 0.6007 0.091 Uiso calc R 1 H
C33 0.7304(7) -0.3961(4) 0.6244(3) 0.0826(12) Uani d . 1 C
H33 0.6869 -0.4875 0.6081 0.099 Uiso calc R 1 H
C221 0.6847(5) 0.4057(3) 0.8337(3) 0.0793(11) Uani d . 1 C
H22A 0.7145 0.3845 0.7671 0.119 Uiso calc R 1 H
H22B 0.733 0.4988 0.8693 0.119 Uiso calc R 1 H
H22C 0.5589 0.3819 0.8168 0.119 Uiso calc R 1 H
C34 0.8873(7) -0.3439(5) 0.6085(3) 0.0879(13) Uani d . 1 C
H34 0.9481 -0.4002 0.5821 0.105 Uiso calc R 1 H
C14 0.1320(5) 0.2970(4) 0.7613(3) 0.0795(11) Uani d . 1 C
H14 0.0687 0.3588 0.7671 0.095 Uiso calc R 1 H
C23 0.8195(6) 0.3845(4) 1.0229(3) 0.0983(14) Uani d . 1 C
H23 0.8103 0.4681 1.0522 0.118 Uiso calc R 1 H
C25 0.9060(5) 0.1949(5) 1.0520(3) 0.0883(13) Uani d . 1 C
H25 0.9553 0.1502 1.0994 0.106 Uiso calc R 1 H
C24 0.8924(7) 0.3169(5) 1.0930(3) 0.1085(17) Uani d . 1 C
H24 0.9322 0.3557 1.1685 0.13 Uiso calc R 1 H
C321 0.4647(6) -0.3717(4) 0.6845(3) 0.0912(12) Uani d . 1 C
H32A 0.4352 -0.4665 0.6638 0.137 Uiso calc R 1 H
H32B 0.3727 -0.3444 0.6416 0.137 Uiso calc R 1 H
H32C 0.4778 -0.3396 0.7611 0.137 Uiso calc R 1 H
C 0.6423(19) 0.1587(9) 0.5241(11) 0.057(3) Uani d P 0.5 C
O 0.7346(16) 0.2622(10) 0.5480(9) 0.062(3) Uani d P 0.5 O
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'
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C Rh C 2_656 . 180.0(4) ?
C Rh P 2_656 2_656 92.1(4) ?
C Rh P . 2_656 87.9(4) ?
C Rh P 2_656 . 87.9(4) ?
C Rh P . . 92.1(4) y
P Rh P 2_656 . 180 y
C Rh Cl 2_656 . 177.7(5) y
C Rh Cl . . 2.3(5) ?
P Rh Cl 2_656 . 85.84(12) ?
P Rh Cl . . 94.16(12) ?
C Rh Cl 2_656 2_656 2.3(5) ?
C Rh Cl . 2_656 177.7(5) ?
P Rh Cl 2_656 2_656 94.16(12) ?
P Rh Cl . 2_656 85.84(12) ?
Cl Rh Cl . 2_656 180 ?
O2 P O1 . . 105.20(11) ?
O2 P O3 . . 106.33(10) ?
O1 P O3 . . 92.68(11) ?
O2 P Rh . . 111.89(8) ?
O1 P Rh . . 119.63(8) ?
O3 P Rh . . 118.75(8) ?
O Cl C . . 150(2) ?
O Cl Rh . . 157(2) ?
C11 O1 P . . 124.20(18) ?
C21 O2 P . . 127.47(18) ?
C31 O3 P . . 125.07(18) ?
C12 C11 C16 . . 122.2(3) ?
C12 C11 O1 . . 116.8(3) ?
C16 C11 O1 . . 120.9(3) ?
C22 C21 C26 . . 123.1(3) ?
C22 C21 O2 . . 117.0(2) ?
C26 C21 O2 . . 119.7(3) ?
C36 C31 C32 . . 123.6(3) ?
C36 C31 O3 . . 120.3(3) ?
C32 C31 O3 . . 116.0(3) ?
C11 C12 C13 . . 116.9(3) ?
C11 C12 C121 . . 122.2(3) ?
C13 C12 C121 . . 120.9(3) ?
C15 C16 C11 . . 119.2(3) ?
C15 C16 H16 . . 120.4 ?
C11 C16 H16 . . 120.4 ?
C31 C36 C35 . . 118.8(3) ?
C31 C36 H36 . . 120.6 ?
C35 C36 H36 . . 120.6 ?
C31 C32 C33 . . 115.5(3) ?
C31 C32 C321 . . 121.8(3) ?
C33 C32 C321 . . 122.6(3) ?
C21 C22 C23 . . 116.6(3) ?
C21 C22 C221 . . 122.7(3) ?
C23 C22 C221 . . 120.7(3) ?
C14 C13 C12 . . 121.7(3) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C25 C26 C21 . . 118.4(3) ?
C25 C26 H26 . . 120.8 ?
C21 C26 H26 . . 120.8 ?
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 ?
C34 C35 C36 . . 119.2(4) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C16 C15 C14 . . 119.9(3) ?
C16 C15 H15 . . 120 ?
C14 C15 H15 . . 120 ?
C34 C33 C32 . . 122.0(4) ?
C34 C33 H33 . . 119 ?
C32 C33 H33 . . 119 ?
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 ?
C33 C34 C35 . . 120.8(4) ?
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C15 C14 C13 . . 120.0(3) ?
C15 C14 H14 . . 120 ?
C13 C14 H14 . . 120 ?
C24 C23 C22 . . 121.2(4) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C24 C25 C26 . . 120.3(3) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C24 C23 . . 120.3(3) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
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 ?
Cl C Rh . . 171.2(18) ?
O C Rh . . 174.7(15) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C 2_656 1.764(10) ?
Rh C . 1.764(10) y
Rh P 2_656 2.2905(9) ?
Rh P . 2.2905(9) y
Rh Cl . 2.402(4) y
Rh Cl 2_656 2.402(4) ?
P O2 . 1.588(2) y
P O1 . 1.599(2) y
P O3 . 1.6041(19) y
Cl O . 0.529(8) ?
Cl C . 0.643(8) ?
O1 C11 . 1.412(3) y
O2 C21 . 1.420(3) ?
O3 C31 . 1.405(3) ?
C11 C12 . 1.384(4) ?
C11 C16 . 1.391(4) ?
C21 C22 . 1.366(4) ?
C21 C26 . 1.385(4) ?
C31 C36 . 1.376(4) ?
C31 C32 . 1.393(4) ?
C12 C13 . 1.386(4) ?
C12 C121 . 1.511(4) ?
C16 C15 . 1.371(4) ?
C16 H16 . 0.93 ?
C36 C35 . 1.386(4) ?
C36 H36 . 0.93 ?
C32 C33 . 1.393(5) ?
C32 C321 . 1.500(5) ?
C22 C23 . 1.391(4) ?
C22 C221 . 1.513(4) ?
C13 C14 . 1.380(4) ?
C13 H13 . 0.93 ?
C26 C25 . 1.380(5) ?
C26 H26 . 0.93 ?
C121 H12A . 0.96 ?
C121 H12B . 0.96 ?
C121 H12C . 0.96 ?
C35 C34 . 1.379(6) ?
C35 H35 . 0.93 ?
C15 C14 . 1.379(5) ?
C15 H15 . 0.93 ?
C33 C34 . 1.373(6) ?
C33 H33 . 0.93 ?
C221 H22A . 0.96 ?
C221 H22B . 0.96 ?
C221 H22C . 0.96 ?
C34 H34 . 0.93 ?
C14 H14 . 0.93 ?
C23 C24 . 1.386(6) ?
C23 H23 . 0.93 ?
C25 C24 . 1.352(6) ?
C25 H25 . 0.93 ?
C24 H24 . 0.93 ?
C321 H32A . 0.96 ?
C321 H32B . 0.96 ?
C321 H32C . 0.96 ?
C O . 1.133(14) ?
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
C Rh P O1 116.7(5) y
C Rh P O2 -6.9(5) y
C Rh P O3 -131.4(5) y
