#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008687.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_2008687
loop_
_publ_author_name
'Flörke, Ulrich'
'Haupt, Hans-Jürgen'
_publ_section_title
Pentacarbonyl-1κ⁴C,2κC-[2(η⁵)-cyclopentadienyl]-μ-dicyclohexylphosphido-1:2κ²P-manganeserhodium(Mn---Rh)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270199004175
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn Rh (C5 H5) (C12 H22 P) (CO)5]'
_chemical_formula_moiety         'C22 H27 Mn O5 P Rh'
_chemical_formula_sum            'C22 H27 Mn O5 P Rh'
_chemical_formula_weight         560.26
_chemical_name_systematic
;
 pentacarbonyl-cyclopentadiene-(μ-dicylclohexylphosphanido)manganese-rhodium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.185(7)
_cell_length_b                   9.110(3)
_cell_length_c                   17.535(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     2306.7(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       ω
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5491
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0338P)²+0.9739P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                3397
_reflns_number_total             5321
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            jz1346.cif
_cod_data_source_block           jz1346
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9739P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9739P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2306.7(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Rh1 0.13782(2) 0.74633(4) 0.04231(2) 0.03857(12) Uani d . 1 . Rh
Mn1 0.25034(5) 0.53959(7) 0.02059(4) 0.0369(2) Uani d . 1 . Mn
P1 0.25147(8) 0.78318(12) 0.00033(7) 0.0318(3) Uani d . 1 . P
C1 0.3403(4) 0.4562(6) 0.0029(3) 0.0521(13) Uani d . 1 . C
O1 0.3981(3) 0.4038(5) -0.0084(3) 0.0853(14) Uani d . 1 . O
C2 0.1718(4) 0.4955(5) -0.0911(4) 0.0503(13) Uani d . 1 . C
O2 0.1257(3) 0.4525(4) -0.1587(2) 0.0754(12) Uani d . 1 . O
C3 0.3331(4) 0.5637(5) 0.1339(3) 0.0481(12) Uani d . 1 . C
O3 0.3853(3) 0.5698(5) 0.2038(2) 0.0735(12) Uani d . 1 . O
C4 0.2000(4) 0.3881(6) 0.0525(3) 0.0507(13) Uani d . 1 . C
O4 0.1670(3) 0.2954(4) 0.0731(3) 0.0819(13) Uani d . 1 . O
C5 0.0504(3) 0.7078(6) -0.0673(3) 0.0495(13) Uani d . 1 . C
O5 -0.0070(3) 0.6846(5) -0.1348(3) 0.0779(12) Uani d . 1 . O
C11 0.3529(3) 0.8886(5) 0.0774(3) 0.0342(10) Uani d D 1 . C
H11 0.3676(3) 0.8488(5) 0.1340(3) 0.041 Uiso calc R 1 . H
C12 0.4380(3) 0.8588(5) 0.0628(3) 0.0411(11) Uani d D 1 . C
H12A 0.4496(3) 0.7540(5) 0.0661(3) 0.049 Uiso calc R 1 . H
H12B 0.4255(3) 0.8914(5) 0.0060(3) 0.049 Uiso calc R 1 . H
C13 0.5237(3) 0.9369(5) 0.1285(3) 0.0499(13) Uani d D 1 . C
H13A 0.5417(3) 0.8939(5) 0.1844(3) 0.060 Uiso calc R 1 . H
H13B 0.5743(3) 0.9230(5) 0.1140(3) 0.060 Uiso calc R 1 . H
C14 0.5067(3) 1.1000(5) 0.1321(3) 0.0509(13) Uani d D 1 . C
H14A 0.5614(3) 1.1451(5) 0.1769(3) 0.061 Uiso calc R 1 . H
H14B 0.4955(3) 1.1453(5) 0.0783(3) 0.061 Uiso calc R 1 . H
C15 0.4248(3) 1.1271(5) 0.1494(3) 0.0485(13) Uani d D 1 . C
H15A 0.4139(3) 1.2319(5) 0.1491(3) 0.058 Uiso calc R 1 . H
H15B 0.4381(3) 1.0896(5) 0.2055(3) 0.058 Uiso calc R 1 . H
C16 0.3385(3) 1.0530(5) 0.0826(3) 0.0437(11) Uani d D 1 . C
H16A 0.3219(3) 1.0973(5) 0.0272(3) 0.052 Uiso calc R 1 . H
H16B 0.2876(3) 1.0687(5) 0.0965(3) 0.052 Uiso calc R 1 . H
C21 0.2230(3) 0.8836(5) -0.1011(3) 0.0381(11) Uani d D 1 . C
H21 0.2781(3) 0.9432(5) -0.0888(3) 0.046 Uiso calc R 1 . H
C22 0.1443(3) 0.9949(5) -0.1259(3) 0.0487(13) Uani d D 1 . C
H22A 0.0875(3) 0.9432(5) -0.1374(3) 0.058 Uiso calc R 1 . H
H22B 0.1581(3) 1.0607(5) -0.0782(3) 0.058 Uiso calc R 1 . H
C23 0.1298(4) 1.0839(6) -0.2035(3) 0.068(2) Uani d D 1 . C
H23A 0.0742(4) 1.1425(6) -0.2210(3) 0.082 Uiso calc R 1 . H
H23B 0.1816(4) 1.1505(6) -0.1882(3) 0.082 Uiso calc R 1 . H
C24 0.1211(4) 0.9914(6) -0.2770(3) 0.065(2) Uani d D 1 . C
H24A 0.1199(4) 1.0546(6) -0.3219(3) 0.078 Uiso calc R 1 . H
H24B 0.0628(4) 0.9386(6) -0.2994(3) 0.078 Uiso calc R 1 . H
C25 0.1989(4) 0.8830(6) -0.2526(3) 0.0583(15) Uani d D 1 . C
H25A 0.2560(4) 0.9353(6) -0.2393(3) 0.070 Uiso calc R 1 . H
H25B 0.1864(4) 0.8187(6) -0.3007(3) 0.070 Uiso calc R 1 . H
C26 0.2108(4) 0.7912(6) -0.1759(3) 0.059(2) Uani d D 1 . C
H26A 0.1569(4) 0.7290(6) -0.1919(3) 0.071 Uiso calc R 1 . H
H26B 0.2645(4) 0.7281(6) -0.1595(3) 0.071 Uiso calc R 1 . H
C31 0.1424(4) 0.9192(5) 0.1343(3) 0.072(2) Uani d G 1 . C
H31 0.1551(4) 1.0165(5) 0.1275(3) 0.087 Uiso calc R 1 . H
C32 0.2070(3) 0.8132(6) 0.1803(3) 0.068(2) Uani d G 1 . C
H32 0.2708(4) 0.8268(10) 0.2098(4) 0.081 Uiso calc R 1 . H
C33 0.1602(4) 0.6835(5) 0.1747(3) 0.078(2) Uani d G 1 . C
H33 0.1869(6) 0.5945(7) 0.1998(4) 0.093 Uiso calc R 1 . H
C34 0.0666(4) 0.7093(6) 0.1253(3) 0.078(2) Uani d G 1 . C
H34 0.0194(5) 0.6407(8) 0.1113(5) 0.094 Uiso calc R 1 . H
C35 0.0556(3) 0.8549(6) 0.1003(3) 0.078(2) Uani d G 1 . C
H35 -0.0003(4) 0.9015(9) 0.0666(4) 0.093 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 0.0000 0.0000 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C5 Rh1 C31 130.6(2) ?
C5 Rh1 C35 103.0(2) ?
C31 Rh1 C35 36.08(8) ?
C5 Rh1 C32 162.8(2) ?
C31 Rh1 C32 36.02(8) ?
C35 Rh1 C32 59.96(12) ?
C5 Rh1 C34 105.7(2) ?
C31 Rh1 C34 59.91(13) ?
C35 Rh1 C34 35.90(8) ?
C32 Rh1 C34 59.73(13) ?
C5 Rh1 C33 136.0(2) ?
C31 Rh1 C33 59.85(12) ?
C35 Rh1 C33 59.77(13) ?
C32 Rh1 C33 35.82(8) ?
C34 Rh1 C33 35.74(8) ?
C5 Rh1 P1 92.5(2) ?
C31 Rh1 P1 111.04(13) ?
C35 Rh1 P1 144.0(2) ?
C32 Rh1 P1 102.95(12) ?
C34 Rh1 P1 161.38(14) ?
C33 Rh1 P1 126.0(2) ?
C5 Rh1 Mn1 88.3(2) ?
C31 Rh1 Mn1 140.51(15) ?
C35 Rh1 Mn1 158.18(13) ?
C32 Rh1 Mn1 107.13(13) ?
C34 Rh1 Mn1 123.24(15) ?
C33 Rh1 Mn1 99.17(12) ?
P1 Rh1 Mn1 51.80(4) y
C1 Mn1 C4 104.1(2) ?
C1 Mn1 C2 87.0(2) ?
C4 Mn1 C2 88.3(2) ?
C1 Mn1 C3 89.1(2) ?
C4 Mn1 C3 88.1(2) ?
C2 Mn1 C3 174.0(2) ?
C1 Mn1 P1 109.0(2) ?
C4 Mn1 P1 146.7(2) ?
C2 Mn1 P1 95.7(2) ?
C3 Mn1 P1 89.9(2) ?
C1 Mn1 Rh1 162.2(2) ?
C4 Mn1 Rh1 93.5(2) ?
C2 Mn1 Rh1 96.6(2) ?
C3 Mn1 Rh1 88.5(2) ?
P1 Mn1 Rh1 53.28(4) y
C11 P1 C21 101.4(2) ?
C11 P1 Mn1 117.64(14) ?
C21 P1 Mn1 128.23(15) ?
C11 P1 Rh1 114.61(14) ?
C21 P1 Rh1 119.35(15) ?
Mn1 P1 Rh1 74.93(4) y
O1 C1 Mn1 179.5(5) ?
O2 C2 Mn1 172.6(5) ?
O3 C3 Mn1 175.9(5) ?
O4 C4 Mn1 178.1(5) ?
O5 C5 Rh1 177.3(5) ?
C16 C11 C12 110.9(4) ?
C16 C11 P1 116.3(3) ?
C12 C11 P1 110.7(3) ?
C13 C12 C11 111.8(4) ?
C14 C13 C12 111.7(4) ?
C15 C14 C13 111.2(4) ?
C14 C15 C16 111.0(4) ?
C15 C16 C11 111.8(4) ?
C26 C21 C22 111.2(4) ?
C26 C21 P1 116.0(3) ?
C22 C21 P1 114.3(3) ?
C23 C22 C21 112.5(4) ?
C24 C23 C22 113.0(4) ?
C23 C24 C25 112.7(4) ?
C24 C25 C26 111.6(4) ?
C21 C26 C25 112.4(4) ?
C32 C31 C35 108.0 ?
C32 C31 Rh1 72.46(15) ?
C35 C31 Rh1 72.2(2) ?
C31 C32 C33 108.0 ?
C31 C32 Rh1 71.52(15) ?
C33 C32 Rh1 72.6(2) ?
C34 C33 C32 108.0 ?
C34 C33 Rh1 72.0(2) ?
C32 C33 Rh1 71.58(15) ?
C33 C34 C35 108.0 ?
C33 C34 Rh1 72.28(15) ?
C35 C34 Rh1 71.45(15) ?
C34 C35 C31 108.0 ?
C34 C35 Rh1 72.7(2) ?
C31 C35 Rh1 71.74(15) ?
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
Rh1 C5 . 1.834(5) ?
Rh1 C31 . 2.231(4) ?
Rh1 C35 . 2.237(4) ?
Rh1 C32 . 2.243(4) ?
Rh1 C34 . 2.252(4) ?
Rh1 C33 . 2.256(4) ?
Rh1 P1 . 2.2937(14) y
Rh1 Mn1 . 2.7632(10) y
Mn1 C1 . 1.789(5) ?
Mn1 C4 . 1.814(5) ?
Mn1 C2 . 1.834(6) ?
Mn1 C3 . 1.839(6) ?
Mn1 P1 . 2.2487(15) y
P1 C11 . 1.854(4) ?
P1 C21 . 1.864(4) ?
C1 O1 . 1.146(6) ?
C2 O2 . 1.148(6) ?
C3 O3 . 1.134(6) ?
C4 O4 . 1.142(6) ?
C5 O5 . 1.147(5) ?
C11 C16 . 1.524(6) ?
C11 C12 . 1.534(5) ?
C12 C13 . 1.521(6) ?
C13 C14 . 1.518(6) ?
C14 C15 . 1.508(6) ?
C15 C16 . 1.517(6) ?
C21 C26 . 1.494(6) ?
C21 C22 . 1.530(6) ?
C22 C23 . 1.508(6) ?
C23 C24 . 1.492(7) ?
C24 C25 . 1.503(7) ?
C25 C26 . 1.521(6) ?
C31 C32 . 1.384(3) ?
C31 C35 . 1.384(3) ?
C32 C33 . 1.384(3) ?
C33 C34 . 1.384(3) ?
C34 C35 . 1.384(3) ?
