#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060141.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_4060141
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049261y
_journal_year                    2005
_chemical_formula_sum            'C41 H64 P Rh Si2'
_chemical_formula_weight         746.98
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.410(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.447(5)
_cell_length_b                   24.218(5)
_cell_length_c                   9.788(5)
_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                     1969.4(16)
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6822
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+1.2776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4182
_reflns_number_total             5022
_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/m
_cod_database_code               4060141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Rh1 Rh 0.88355(3) 0.2500 0.66830(3) 0.02292(10) Uani 1 2 d S . .
P1 P 0.78788(9) 0.2500 0.35534(9) 0.02059(18) Uani 1 2 d S . .
Si1 Si 0.88938(8) 0.12743(3) 0.44545(8) 0.02800(17) Uani 1 1 d . . .
C1 C 0.7756(3) 0.19280(9) 0.4753(2) 0.0214(5) Uani 1 1 d . . .
C2 C 0.6668(2) 0.19733(9) 0.5690(2) 0.0199(4) Uani 1 1 d . . .
C3 C 0.6172(3) 0.2500 0.6125(3) 0.0203(6) Uani 1 2 d S . .
H3 H 0.5447 0.2500 0.6762 0.024 Uiso 1 2 calc SR . .
C6 C 0.5863(4) 0.2500 0.2296(3) 0.0256(7) Uani 1 2 d S . .
C7 C 0.4334(4) 0.2500 0.2917(4) 0.0323(8) Uani 1 2 d S . .
H7A H 0.4232 0.2855 0.3375 0.049 Uiso 0.50 1 calc PR A .
H7B H 0.4387 0.2201 0.3598 0.049 Uiso 0.50 1 calc PR . .
H7C H 0.3399 0.2444 0.2177 0.049 Uiso 0.50 1 calc PR . .
C8 C 0.5884(3) 0.30145(12) 0.1396(3) 0.0364(6) Uani 1 1 d . . .
H8A H 0.5017 0.2990 0.0584 0.055 Uiso 1 1 calc R A .
H8B H 0.6923 0.3040 0.1087 0.055 Uiso 1 1 calc R . .
H8C H 0.5726 0.3344 0.1938 0.055 Uiso 1 1 calc R . .
C10 C 1.0824(3) 0.14746(13) 0.3903(3) 0.0392(7) Uani 1 1 d . A .
H10A H 1.1473 0.1697 0.4634 0.059 Uiso 1 1 calc R . .
H10B H 1.0588 0.1691 0.3044 0.059 Uiso 1 1 calc R . .
H10C H 1.1422 0.1141 0.3743 0.059 Uiso 1 1 calc R . .
C11 C 0.7872(4) 0.08127(13) 0.3016(4) 0.0471(8) Uani 1 1 d . A .
H11A H 0.7735 0.1012 0.2131 0.071 Uiso 1 1 calc R . .
H11B H 0.6816 0.0702 0.3202 0.071 Uiso 1 1 calc R . .
H11C H 0.8534 0.0484 0.2964 0.071 Uiso 1 1 calc R . .
C12 C 0.9300(4) 0.08163(14) 0.6018(3) 0.0470(8) Uani 1 1 d . A .
H12A H 1.0137 0.0548 0.5909 0.071 Uiso 1 1 calc R . .
H12B H 0.8312 0.0620 0.6116 0.071 Uiso 1 1 calc R . .
H12C H 0.9664 0.1041 0.6849 0.071 Uiso 1 1 calc R . .
C13 C 0.5935(3) 0.14856(10) 0.6281(3) 0.0239(5) Uani 1 1 d . . .
C14 C 0.5886(4) 0.14371(13) 0.7689(3) 0.0439(7) Uani 1 1 d . A .
H14 H 0.6409 0.1706 0.8320 0.053 Uiso 1 1 calc R . .
C15 C 0.5084(4) 0.10023(14) 0.8184(3) 0.0538(9) Uani 1 1 d . . .
H15 H 0.5060 0.0976 0.9148 0.065 Uiso 1 1 calc R A .
C16 C 0.4324(4) 0.06098(12) 0.7286(4) 0.0440(7) Uani 1 1 d . A .
H16 H 0.3786 0.0309 0.7628 0.053 Uiso 1 1 calc R . .
C17 C 0.4346(3) 0.06545(11) 0.5890(3) 0.0381(6) Uani 1 1 d . . .
H17 H 0.3810 0.0386 0.5264 0.046 Uiso 1 1 calc R A .
C18 C 0.5146(3) 0.10882(10) 0.5391(3) 0.0302(5) Uani 1 1 d . A .
H18 H 0.5154 0.1114 0.4424 0.036 Uiso 1 1 calc R . .
C28 C 0.8941(4) 0.2500 0.8901(4) 0.0312(8) Uani 1 2 d S A 1
H28 H 0.7867 0.2461 0.9184 0.037 Uiso 0.50 1 calc PR A 1
C29 C 0.9553(6) 0.2001(2) 0.8456(5) 0.0302(11) Uani 0.50 1 d P A 1
H29 H 0.8804 0.1683 0.8490 0.036 Uiso 0.50 1 calc PR A 1
C30 C 1.1305(16) 0.1823(6) 0.8723(16) 0.0381(12) Uani 0.50 1 d P A 1
H30A H 1.1365 0.1415 0.8767 0.046 Uiso 0.50 1 calc PR A 1
H30B H 1.1848 0.1970 0.9631 0.046 Uiso 0.50 1 calc PR A 1
C31 C 1.2190(6) 0.2033(3) 0.7565(6) 0.0413(14) Uani 0.50 1 d P A 1
H31A H 1.3291 0.2148 0.7996 0.050 Uiso 0.50 1 calc PR A 1
H31B H 1.2290 0.1723 0.6925 0.050 Uiso 0.50 1 calc PR A 1
C32 C 1.1383(4) 0.2500 0.6747(4) 0.0307(8) Uani 1 2 d S A 1
H32 H 1.1705 0.2551 0.5821 0.037 Uiso 0.50 1 calc PR A 1
C33 C 1.0969(5) 0.3001(2) 0.7372(5) 0.0293(11) Uani 0.50 1 d P A 1
H33 H 1.1044 0.3342 0.6813 0.035 Uiso 0.50 1 calc PR A 1
C34 C 1.1408(13) 0.3078(4) 0.8956(12) 0.031(2) Uani 0.50 1 d P A 1
H34A H 1.2313 0.2830 0.9333 0.037 Uiso 0.50 1 calc PR A 1
H34B H 1.1767 0.3463 0.9164 0.037 Uiso 0.50 1 calc PR A 1
C35 C 0.9973(7) 0.2953(3) 0.9663(6) 0.0381(12) Uani 0.50 1 d P A 1
H35A H 1.0368 0.2838 1.0636 0.046 Uiso 0.50 1 calc PR A 1
H35B H 0.9318 0.3291 0.9680 0.046 Uiso 0.50 1 calc PR A 1
C36 C 0.3181(3) 0.06110(13) 0.1415(3) 0.0623(10) Uani 1 1 d . . .
H36A H 0.4287 0.0635 0.1245 0.093 Uiso 0.743(6) 1 calc PR B 1
H36B H 0.3187 0.0456 0.2341 0.093 Uiso 0.743(6) 1 calc PR B 1
H36C H 0.2703 0.0981 0.1362 0.093 Uiso 0.743(6) 1 calc PR B 1
H36D H 0.4060 0.0519 0.2179 0.093 Uiso 0.257(6) 1 calc PR B 2
H36E H 0.2764 0.0979 0.1571 0.093 Uiso 0.257(6) 1 calc PR B 2
H36F H 0.3582 0.0608 0.0536 0.093 Uiso 0.257(6) 1 calc PR B 2
C37 C 0.2183(3) 0.02368(13) 0.0314(3) 0.0762(16) Uani 0.743(6) 1 d PR B 1
H37A H 0.2201 0.0391 -0.0620 0.091 Uiso 0.743(6) 1 calc PR B 1
H37B H 0.2685 -0.0134 0.0360 0.091 Uiso 0.743(6) 1 calc PR B 1
C37A C 0.1711(3) 0.01472(13) 0.1347(3) 0.0762(16) Uani 0.257(6) 1 d PR B 2
H37C H 0.2187 -0.0220 0.1236 0.091 Uiso 0.257(6) 1 calc PR B 2
H37D H 0.1374 0.0148 0.2264 0.091 Uiso 0.257(6) 1 calc PR B 2
C38 C 0.0538(3) 0.01828(13) 0.0500(3) 0.0915(15) Uani 1 1 d R . .
H38A H 0.0054 0.0556 0.0447 0.137 Uiso 0.743(6) 1 calc PR B 1
H38B H 0.0544 0.0042 0.1450 0.137 Uiso 0.743(6) 1 calc PR B 1
H38C H 0.0824 0.0477 -0.0114 0.137 Uiso 0.257(6) 1 calc PR B 2
H38D H -0.0228 0.0359 0.1021 0.137 Uiso 0.257(6) 1 calc PR B 2
