#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/67/4076753.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_4076753
loop_
_publ_author_name
'Wilson, Matthew R.'
'Prock, Alfred'
'Giering, Warren P.'
'Fernandez, Anthony L.'
'Haar, Christopher M.'
'Nolan, Steven P.'
'Foxman, Bruce M.'
_publ_section_title
;
 π Effects Involving Rh−PZ3Compounds. The Quantitative Analysis of
 Ligand Effects (QALE)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2758
_journal_paper_doi               10.1021/om011035q
_journal_volume                  21
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C18.50 H33 Rh0.50 P1 Cl0.50 O0.50 '
_chemical_formula_sum            'C18.5 H33 Cl0.5 O0.5 P Rh0.5'
_chemical_formula_weight         363.62
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Heavy_atom
_audit_creation_date             99-03-01
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                113.774(4)
_cell_angle_beta                 109.198(4)
_cell_angle_gamma                90.786(4)
_cell_formula_units_Z            2.00
_cell_length_a                   9.9412(6)
_cell_length_b                   10.2413(5)
_cell_length_c                   10.7881(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      21
_cell_volume                     935.55(10)
_computing_cell_refinement       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5933
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'ψ scan,(North et al, 1968)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             387.07
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0633
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5043
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/su_max          0.000657
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.736 0.251 0.485
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0268
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_observed          5043
_reflns_number_total             5657
_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            om011035q.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        935.55(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C18.50 H33 Rh0.50 P1 Cl0.50 O0.50 '
_cod_database_code               4076753
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_occupancy
_atom_site_thermal_displace_type
Rh1 0.0000 0.0000 0.0000 0.0265 1.0000 Uani
P1 -0.20228(3) -0.02968(3) -0.20444(3) 0.0271 1.0000 Uani
Cl1 -0.14884(12) -0.07481(14) 0.10190(12) 0.0483 0.5000 Uani
C1 -0.37089(12) -0.13085(13) -0.22483(14) 0.0327 1.0000 Uani
C2 -0.36778(15) -0.29228(16) -0.26904(19) 0.0443 1.0000 Uani
C3 -0.49424(19) -0.3631(2) -0.2538(3) 0.0643 1.0000 Uani
C4 -0.63803(19) -0.3393(2) -0.3405(3) 0.0687 1.0000 Uani
C5 -0.64049(16) -0.1803(2) -0.3001(2) 0.0598 1.0000 Uani
C6 -0.51523(14) -0.10991(17) -0.31740(18) 0.0456 1.0000 Uani
C7 -0.16719(13) -0.11012(13) -0.37562(12) 0.0321 1.0000 Uani
C8 -0.09995(18) -0.24798(16) -0.39827(16) 0.0445 1.0000 Uani
C9 -0.0496(2) -0.2895(2) -0.52668(19) 0.0550 1.0000 Uani
C10 -0.1709(2) -0.3050(2) -0.66459(17) 0.0546 1.0000 Uani
C11 -0.23918(19) -0.1710(2) -0.64090(15) 0.0524 1.0000 Uani
C12 -0.29220(16) -0.13097(18) -0.51458(14) 0.0434 1.0000 Uani
C13 -0.25574(13) 0.14595(13) -0.19597(13) 0.0317 1.0000 Uani
C14 -0.14586(17) 0.24126(15) -0.20902(18) 0.0435 1.0000 Uani
C15 -0.1974(2) 0.38337(17) -0.2018(2) 0.0510 1.0000 Uani
C16 -0.22515(19) 0.46471(16) -0.06270(19) 0.0517 1.0000 Uani
C17 -0.33436(19) 0.37181(17) -0.04873(19) 0.0499 1.0000 Uani
C18 -0.28528(17) 0.22923(15) -0.05570(16) 0.0427 1.0000 Uani
C19 0.1114(4) 0.0579(4) -0.0701(4) 0.0434 0.5000 Uani
O1 0.1859(4) 0.0948(6) -0.1165(5) 0.0637 0.5000 Uani
H11 -0.3913 -0.1016 -0.1383 0.0417 1.0000 Uiso
H21 -0.3743 -0.3378 -0.3674 0.0570 1.0000 Uiso
H22 -0.2795 -0.3039 -0.2081 0.0570 1.0000 Uiso
H31 -0.4934 -0.4642 -0.2879 0.0850 1.0000 Uiso
H32 -0.4831 -0.3227 -0.1541 0.0850 1.0000 Uiso
H41 -0.7126 -0.3773 -0.3213 0.0805 1.0000 Uiso
H42 -0.6540 -0.3883 -0.4412 0.0805 1.0000 Uiso
H51 -0.7291 -0.1697 -0.3615 0.0700 1.0000 Uiso
H52 -0.6334 -0.1329 -0.2017 0.0700 1.0000 Uiso
H61 -0.5248 -0.1533 -0.4167 0.0556 1.0000 Uiso
H62 -0.5176 -0.0093 -0.2869 0.0556 1.0000 Uiso
H71 -0.0977 -0.0515 -0.3827 0.0393 1.0000 Uiso
H81 -0.1699 -0.3247 -0.4176 0.0572 1.0000 Uiso
H82 -0.0196 -0.2312 -0.3128 0.0572 1.0000 Uiso
H91 -0.0157 -0.3791 -0.5442 0.0691 1.0000 Uiso
H92 0.0269 -0.2165 -0.5027 0.0691 1.0000 Uiso
H101 -0.1326 -0.3221 -0.7386 0.0628 1.0000 Uiso
H102 -0.2428 -0.3848 -0.6946 0.0628 1.0000 Uiso
H111 -0.3189 -0.1880 -0.7270 0.0609 1.0000 Uiso
H112 -0.1698 -0.0929 -0.6199 0.0609 1.0000 Uiso
H121 -0.3657 -0.2063 -0.5376 0.0522 1.0000 Uiso
H122 -0.3302 -0.0436 -0.4992 0.0522 1.0000 Uiso
H131 -0.3403 0.1441 -0.2710 0.0400 1.0000 Uiso
H141 -0.1339 0.1907 -0.2993 0.0592 1.0000 Uiso
H142 -0.0560 0.2622 -0.1315 0.0592 1.0000 Uiso
H151 -0.2843 0.3626 -0.2827 0.0672 1.0000 Uiso
H152 -0.1254 0.4421 -0.2055 0.0672 1.0000 Uiso
H161 -0.2615 0.5498 -0.0636 0.0598 1.0000 Uiso
H162 -0.1370 0.4907 0.0181 0.0598 1.0000 Uiso
H171 -0.4244 0.3516 -0.1259 0.0613 1.0000 Uiso
H172 -0.3456 0.4233 0.0418 0.0613 1.0000 Uiso
H181 -0.3588 0.1713 -0.0530 0.0551 1.0000 Uiso
H182 -0.1992 0.2491 0.0258 0.0551 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Rh  ' -1.2870 0.9190 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892
98.6062 5.3280 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Rh1 P1 2_555 180. yes
P1 . Rh1 Cl1 . 91.39(2) yes
P1 2_555 Rh1 Cl1 . 88.61(2) yes
P1 . Rh1 Cl1 2_555 88.61(2) yes
P1 2_555 Rh1 Cl1 2_555 91.39(2) yes
Cl1 . Rh1 Cl1 2_555 180. yes
P1 . Rh1 C19 . 89.7(1) yes
P1 2_555 Rh1 C19 . 90.3(1) yes
Cl1 . Rh1 C19 . 178.57(11) yes
Cl1 2_555 Rh1 C19 . 1.43(11) yes
P1 . Rh1 C19 2_555 90.3(1) yes
P1 2_555 Rh1 C19 2_555 89.7(1) yes
Cl1 . Rh1 C19 2_555 1.43(11) yes
Cl1 2_555 Rh1 C19 2_555 178.57(11) yes
C19 . Rh1 C19 2_555 180. yes
Rh1 . P1 C1 . 114.69(4) yes
Rh1 . P1 C7 . 112.66(4) yes
C1 . P1 C7 . 110.01(6) yes
Rh1 . P1 C13 . 112.24(4) yes
C1 . P1 C13 . 102.53(5) yes
C7 . P1 C13 . 103.72(5) yes
Rh1 . Cl1 C19 2_555 3.9(3) yes
Rh1 . Cl1 O1 2_555 172.0(6) yes
C19 2_555 Cl1 O1 2_555 168.2(6) yes
P1 . C1 C2 . 113.25(9) yes
P1 . C1 C6 . 117.98(9) yes
C2 . C1 C6 . 109.86(11) yes
C1 . C2 C3 . 110.67(13) yes
C2 . C3 C4 . 111.73(15) yes
C3 . C4 C5 . 111.17(16) yes
C4 . C5 C6 . 111.60(15) yes
C1 . C6 C5 . 110.21(13) yes
P1 . C7 C8 . 114.22(9) yes
P1 . C7 C12 . 116.39(9) yes
C8 . C7 C12 . 110.66(11) yes
C7 . C8 C9 . 109.97(13) yes
C8 . C9 C10 . 111.99(14) yes
C9 . C10 C11 . 111.79(13) yes
C10 . C11 C12 . 111.29(13) yes
C7 . C12 C11 . 110.21(12) yes
P1 . C13 C14 . 113.85(9) yes
P1 . C13 C18 . 110.21(8) yes
C14 . C13 C18 . 110.23(11) yes
C13 . C14 C15 . 110.86(12) yes
C14 . C15 C16 . 111.11(13) yes
C15 . C16 C17 . 110.82(13) yes
C16 . C17 C18 . 111.31(13) yes
C13 . C18 C17 . 111.17(12) yes
Rh1 . C19 Cl1 2_555 174.7(4) yes
Rh1 . C19 O1 . 179.1(5) yes
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 P1 . 2.3508(3) yes
Rh1 P1 2_555 2.3508(3) yes
Rh1 Cl1 . 2.3880(13) yes
Rh1 Cl1 2_555 2.3880(13) yes
Rh1 C19 . 1.745(5) yes
Rh1 C19 2_555 1.745(5) yes
P1 C1 . 1.8595(12) yes
P1 C7 . 1.8482(12) yes
P1 C13 . 1.8579(12) yes
C1 C2 . 1.5287(18) yes
C1 C6 . 1.5300(17) yes
C2 C3 . 1.530(2) yes
C3 C4 . 1.514(3) yes
C4 C5 . 1.510(3) yes
C5 C6 . 1.530(2) yes
C7 C8 . 1.5347(19) yes
C7 C12 . 1.5319(17) yes
C8 C9 . 1.529(2) yes
C9 C10 . 1.522(3) yes
C10 C11 . 1.505(3) yes
C11 C12 . 1.527(2) yes
C13 C14 . 1.5325(18) yes
C13 C18 . 1.5369(18) yes
C14 C15 . 1.531(2) yes
C15 C16 . 1.514(3) yes
C16 C17 . 1.517(2) yes
C17 C18 . 1.527(2) yes
C19 O1 . 1.153(4) yes
