#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060142.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_4060142
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049261y
_journal_year                    2005
_chemical_formula_sum            'C41 H42 P Rh'
_chemical_formula_weight         668.63
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6680(10)
_cell_length_b                   19.3790(10)
_cell_length_c                   18.8010(10)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     3156.5(4)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14887
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                6967
_reflns_number_total             9120
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4060142
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_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
Rh1 Rh 0.111610(16) 0.194056(9) 0.290725(8) 0.01831(6) Uani 1 1 d . . .
P1 P 0.42353(6) 0.12788(3) 0.31239(3) 0.01956(12) Uani 1 1 d . . .
C1 C 0.3050(2) 0.16529(12) 0.38163(11) 0.0194(4) Uani 1 1 d . . .
C2 C 0.1631(2) 0.13388(11) 0.39651(10) 0.0188(4) Uani 1 1 d . . .
C3 C 0.0782(2) 0.09389(11) 0.34400(10) 0.0188(4) Uani 1 1 d . . .
H3 H -0.0165 0.0744 0.3581 0.023 Uiso 1 1 calc R . .
C4 C 0.1221(2) 0.08061(12) 0.27282(11) 0.0196(4) Uani 1 1 d . . .
C5 C 0.2641(2) 0.10783(12) 0.24955(10) 0.0192(4) Uani 1 1 d . . .
C6 C 0.4938(2) 0.04148(12) 0.34791(11) 0.0234(5) Uani 1 1 d . . .
C7 C 0.6105(3) 0.05687(15) 0.40881(15) 0.0391(6) Uani 1 1 d . . .
H7A H 0.5574 0.0787 0.4481 0.059 Uiso 1 1 calc R . .
H7B H 0.6904 0.0880 0.3919 0.059 Uiso 1 1 calc R . .
H7C H 0.6583 0.0137 0.4254 0.059 Uiso 1 1 calc R . .
C8 C 0.5787(3) 0.00826(14) 0.28668(13) 0.0334(6) Uani 1 1 d . . .
H8A H 0.6268 -0.0349 0.3030 0.050 Uiso 1 1 calc R . .
H8B H 0.6586 0.0398 0.2705 0.050 Uiso 1 1 calc R . .
H8C H 0.5052 -0.0014 0.2472 0.050 Uiso 1 1 calc R . .
C9 C 0.3727(2) -0.00847(13) 0.37481(13) 0.0309(5) Uani 1 1 d . . .
H9A H 0.4232 -0.0511 0.3913 0.046 Uiso 1 1 calc R . .
H9B H 0.2981 -0.0192 0.3361 0.046 Uiso 1 1 calc R . .
H9C H 0.3189 0.0128 0.4143 0.046 Uiso 1 1 calc R . .
C10 C 0.3742(2) 0.22294(12) 0.42468(11) 0.0199(4) Uani 1 1 d . . .
C11 C 0.5335(2) 0.23485(13) 0.42676(12) 0.0266(5) Uani 1 1 d . . .
H11 H 0.5986 0.2045 0.4017 0.032 Uiso 1 1 calc R . .
C12 C 0.5989(2) 0.28948(14) 0.46417(13) 0.0300(5) Uani 1 1 d . . .
H12 H 0.7074 0.2961 0.4641 0.036 Uiso 1 1 calc R . .
C13 C 0.5089(3) 0.33439(14) 0.50152(13) 0.0309(5) Uani 1 1 d . . .
H13 H 0.5542 0.3714 0.5280 0.037 Uiso 1 1 calc R . .
C14 C 0.3505(3) 0.32432(14) 0.49959(13) 0.0310(5) Uani 1 1 d . . .
H14 H 0.2861 0.3552 0.5243 0.037 Uiso 1 1 calc R . .
C15 C 0.2853(2) 0.26987(13) 0.46210(12) 0.0256(5) Uani 1 1 d . . .
H15 H 0.1764 0.2641 0.4617 0.031 Uiso 1 1 calc R . .
C16 C 0.0903(2) 0.14007(11) 0.46748(10) 0.0194(4) Uani 1 1 d . . .
C17 C 0.1789(2) 0.12534(13) 0.52916(11) 0.0247(5) Uani 1 1 d . . .
H17 H 0.2850 0.1141 0.5256 0.030 Uiso 1 1 calc R . .
C18 C 0.1132(3) 0.12705(13) 0.59541(12) 0.0289(5) Uani 1 1 d . . .
H18 H 0.1739 0.1163 0.6369 0.035 Uiso 1 1 calc R . .
C19 C -0.0413(3) 0.14441(13) 0.60100(12) 0.0293(5) Uani 1 1 d . . .
H19 H -0.0854 0.1469 0.6465 0.035 Uiso 1 1 calc R . .
C20 C -0.1308(2) 0.15801(13) 0.54075(12) 0.0282(5) Uani 1 1 d . . .
H20 H -0.2367 0.1696 0.5447 0.034 Uiso 1 1 calc R . .
C21 C -0.0657(2) 0.15474(12) 0.47401(12) 0.0240(5) Uani 1 1 d . . .
H21 H -0.1286 0.1626 0.4325 0.029 Uiso 1 1 calc R . .
C22 C 0.0127(2) 0.03874(12) 0.22704(11) 0.0207(4) Uani 1 1 d . . .
C23 C -0.0701(2) 0.06667(13) 0.16950(12) 0.0275(5) Uani 1 1 d . . .
H23 H -0.0632 0.1146 0.1595 0.033 Uiso 1 1 calc R . .
C24 C -0.1629(3) 0.02430(15) 0.12662(12) 0.0344(6) Uani 1 1 d . . .
H24 H -0.2202 0.0437 0.0876 0.041 Uiso 1 1 calc R . .
C25 C -0.1729(3) -0.04527(14) 0.13991(12) 0.0319(6) Uani 1 1 d . . .
H25 H -0.2339 -0.0740 0.1092 0.038 Uiso 1 1 calc R . .
C26 C -0.0940(2) -0.07332(14) 0.19793(12) 0.0308(5) Uani 1 1 d . . .
H26 H -0.1020 -0.1212 0.2079 0.037 Uiso 1 1 calc R . .
C27 C -0.0034(2) -0.03124(13) 0.24149(12) 0.0261(5) Uani 1 1 d . . .
H27 H 0.0488 -0.0505 0.2820 0.031 Uiso 1 1 calc R . .
C28 C 0.3155(2) 0.10088(12) 0.17408(11) 0.0218(5) Uani 1 1 d . . .
C29 C 0.4045(2) 0.15387(14) 0.14506(12) 0.0280(5) Uani 1 1 d . . .
H29 H 0.4294 0.1935 0.1729 0.034 Uiso 1 1 calc R . .
C30 C 0.4566(3) 0.14913(15) 0.07611(13) 0.0351(6) Uani 1 1 d . . .
H30 H 0.5136 0.1861 0.0568 0.042 Uiso 1 1 calc R . .
C31 C 0.4265(3) 0.09150(16) 0.03587(12) 0.0382(7) Uani 1 1 d . . .
H31 H 0.4630 0.0884 -0.0111 0.046 Uiso 1 1 calc R . .
C32 C 0.3427(3) 0.03798(16) 0.06389(13) 0.0375(6) Uani 1 1 d . . .
H32 H 0.3216 -0.0020 0.0360 0.045 Uiso 1 1 calc R . .
C33 C 0.2884(2) 0.04212(14) 0.13300(12) 0.0288(5) Uani 1 1 d . . .
H33 H 0.2327 0.0046 0.1520 0.035 Uiso 1 1 calc R . .
C34 C 0.1114(2) 0.25313(13) 0.19529(12) 0.0251(5) Uani 1 1 d . . .
H34 H 0.154(3) 0.2219(14) 0.1589(13) 0.030 Uiso 1 1 d . . .
C35 C 0.2118(3) 0.28359(13) 0.24638(12) 0.0246(5) Uani 1 1 d . . .
H35 H 0.314(3) 0.2739(14) 0.2437(13) 0.030 Uiso 1 1 d . . .
C36 C 0.1760(3) 0.34696(14) 0.28968(13) 0.0318(5) Uani 1 1 d . . .
H36A H 0.1846 0.3884 0.2593 0.038 Uiso 1 1 calc R . .
H36B H 0.2531 0.3512 0.3294 0.038 Uiso 1 1 calc R . .
C37 C 0.0128(3) 0.34423(13) 0.32002(13) 0.0296(5) Uani 1 1 d . . .
H37A H 0.0116 0.3715 0.3646 0.035 Uiso 1 1 calc R . .
H37B H -0.0617 0.3654 0.2855 0.035 Uiso 1 1 calc R . .
C38 C -0.0366(2) 0.27087(13) 0.33518(12) 0.0241(5) Uani 1 1 d . . .
H38 H -0.039(3) 0.2603(14) 0.3812(13) 0.029 Uiso 1 1 d . . .
C39 C -0.1246(2) 0.22954(13) 0.28786(12) 0.0256(5) Uani 1 1 d . . .
H39 H -0.181(3) 0.1922(13) 0.3093(14) 0.031 Uiso 1 1 d . . .
C40 C -0.1766(2) 0.25181(14) 0.21395(13) 0.0313(6) Uani 1 1 d . . .
H40A H -0.2610 0.2859 0.2175 0.038 Uiso 1 1 calc R . .
H40B H -0.2179 0.2113 0.1874 0.038 Uiso 1 1 calc R . .
C41 C -0.0444(3) 0.28383(14) 0.17268(13) 0.0304(5) Uani 1 1 d . . .
H41A H -0.0633 0.2759 0.1211 0.036 Uiso 1 1 calc R . .
H41B H -0.0423 0.3343 0.1809 0.036 Uiso 1 1 calc R . .
