#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008480.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_2008480
loop_
_publ_author_name
'Lee, Soon W.'
'Lee, Jae-Gyung'
_publ_section_title
Dichloro(2,6-diisopropylaniline-N)(η⁵-pentamethylcyclopentadienyl)rhodium(III)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               724
_journal_paper_doi               10.1107/S0108270198014693
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Rh (C10 H15) (Cl2) (C12 H19 N)]'
_chemical_formula_moiety         'C10 H15 Rh Cl2 C12 H19 N'
_chemical_formula_sum            'C22 H34 Cl2 N Rh'
_chemical_formula_weight         486.31
_chemical_name_systematic
' Dichloro(pentamethylcyclopentadienyl)(2,6-diisopropylaniline)rhodium(III)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5557(13)
_cell_length_b                   9.8241(9)
_cell_length_c                   17.604(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.34
_cell_volume                     2344.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3063
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2265
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0364P)²+0.2111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                2277
_reflns_number_total             2783
_reflns_threshold_expression     F>4σ(F)
_cod_data_source_file            na1385.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_original_sg_symbol_H-M      'Pna21 '
_cod_database_code               2008480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Rh .126842(14) .11939(2) .8454(2) .03595(10) Uani d . 1 . Rh
Cl1 .0217(2) .2063(3) .94531(7) .0524(6) Uani d . 1 . Cl
Cl2 .0207(2) .2070(2) .74635(7) .0461(6) Uani d . 1 . Cl
N1 .0133(2) -.0426(2) .8461(8) .0342(5) Uani d . 1 . N
H1A -.0250(2) -.0227(2) .8864(8) .041 Uiso calc R 1 . H
H1B -.0240(2) -.0251(2) .8050(8) .041 Uiso calc R 1 . H
C1 .2614(2) .0034(4) .8494(9) .0439(12) Uani d . 1 . C
C2 .2592(8) .0863(12) .9094(8) .054(3) Uani d . 1 . C
C3 .2543(7) .2312(9) .8825(8) .061(3) Uani d . 1 . C
C4 .2541(8) .2215(12) .8012(8) .072(4) Uani d . 1 . C
C5 .2563(8) .0887(11) .7779(7) .051(3) Uani d . 1 . C
C6 .2683(3) -.1487(4) .8426(10) .0560(11) Uani d . 1 . C
H6A .3326(8) -.1782(5) .8585(18) .084 Uiso calc R 1 . H
H6B .258(2) -.1749(4) .7907(10) .084 Uiso calc R 1 . H
H6C .2191(15) -.1902(4) .8742(17) .084 Uiso calc R 1 . H
C7 .2666(9) .0419(14) .9923(6) .078(4) Uani d . 1 . C
H7A .239(3) -.048(2) .9979(8) .116 Uiso calc R 1 . H
H7B .231(3) .105(3) 1.0237(7) .116 Uiso calc R 1 . H
H7C .3346(9) .041(5) 1.0076(10) .116 Uiso calc R 1 . H
C8 .2534(10) .3425(15) .9405(13) .104(6) Uani d . 1 . C
H8A .226(5) .309(2) .9872(15) .156 Uiso calc R 1 . H
H8B .214(4) .417(3) .9225(19) .156 Uiso calc R 1 . H
H8C .3196(11) .374(5) .949(3) .156 Uiso calc R 1 . H
C9 .2503(11) .3558(14) .7574(13) .097(5) Uani d . 1 . C
H9A .312(2) .369(3) .731(3) .146 Uiso calc R 1 . H
H9B .240(4) .4295(15) .7923(13) .146 Uiso calc R 1 . H
H9C .197(3) .353(3) .721(3) .146 Uiso calc R 1 . H
C10 .2644(9) .0444(13) .7005(9) .087(5) Uani d . 1 . C
H10A .2048(17) .067(5) .6737(11) .131 Uiso calc R 1 . H
H10B .275(4) -.0523(15) .6992(9) .131 Uiso calc R 1 . H
H10C .319(2) .089(4) .6767(12) .131 Uiso calc R 1 . H
C11 .0216(2) -.1899(3) .8476(8) .0346(9) Uani d . 1 . C
C12 .0256(5) -.2541(8) .9181(5) .041(2) Uani d . 1 . C
C13 .0257(7) -.4016(7) .9097(6) .043(2) Uani d . 1 . C
H13 .0240(7) -.4523(7) .9543(6) .052 Uiso calc R 1 . H
C14 .0278(3) -.4697(3) .8464(11) .0552(11) Uani d . 1 . C
H14 .0266(3) -.5643(3) .8473(11) .066 Uiso calc R 1 . H
C15 .0321(9) -.3981(12) .7741(8) .063(3) Uani d . 1 . C
H15 .0381(9) -.4438(12) .7281(8) .076 Uiso calc R 1 . H
C16 .0268(5) -.2596(9) .7781(4) .036(2) Uani d . 1 . C
C17 .0264(6) -.1788(9) .7001(6) .047(2) Uani d . 1 . C
H17 .0551(6) -.0883(9) .7078(6) .056 Uiso calc R 1 . H
C18 -.0824(9) -.1636(14) .6724(7) .072(4) Uani d . 1 . C
H18A -.0835(10) -.115(7) .625(2) .109 Uiso calc R 1 . H
H18B -.1197(15) -.114(6) .7096(19) .109 Uiso calc R 1 . H
H18C -.111(2) -.2522(14) .665(4) .109 Uiso calc R 1 . H
C19 .0858(8) -.2556(14) .6369(6) .076(3) Uani d . 1 . C
H19A .055(2) -.342(2) .627(2) .115 Uiso calc R 1 . H
H19B .1522(14) -.271(5) .6539(14) .115 Uiso calc R 1 . H
H19C .087(3) -.202(3) .5914(11) .115 Uiso calc R 1 . H
C20 .0250(8) -.1852(11) .9893(5) .056(3) Uani d . 1 . C
H20 .0519(8) -.0945(11) .9788(5) .067 Uiso calc R 1 . H
C21 .0925(9) -.2459(13) 1.0472(7) .084(3) Uani d . 1 . C
H21A .0577(15) -.314(4) 1.076(2) .126 Uiso calc R 1 . H
H21B .115(3) -.1759(15) 1.081(2) .126 Uiso calc R 1 . H
H21C .148(2) -.286(5) 1.0222(7) .126 Uiso calc R 1 . H
C22 -.0775(10) -.1604(13) 1.0202(8) .075(4) Uani d . 1 . C
H22A -.1185(17) -.123(7) .9808(13) .112 Uiso calc R 1 . H
H22B -.0741(12) -.097(6) 1.062(3) .112 Uiso calc R 1 . H
H22C -.105(2) -.2448(18) 1.038(4) .112 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C2 Rh C4 65.6(5) no
C2 Rh C5 65.4(2) no
C4 Rh C5 37.3(4) no
C2 Rh C1 36.2(5) no
C4 Rh C1 65.0(4) no
C5 Rh C1 41.3(5) no
C2 Rh C3 41.0(4) no
C4 Rh C3 39.1(2) no
C5 Rh C3 65.3(5) no
C1 Rh C3 65.1(3) no
C2 Rh N1 118.0(4) no
C4 Rh N1 154.0(5) no
C5 Rh N1 118.2(4) no
C1 Rh N1 102.04(12) no
C3 Rh N1 157.6(4) no
C2 Rh Cl2 158.6(3) no
C4 Rh Cl2 92.9(3) no
C5 Rh Cl2 97.9(3) no
C1 Rh Cl2 135.8(5) no
C3 Rh Cl2 121.0(3) no
N1 Rh Cl2 81.2(3) yes
C2 Rh Cl1 99.5(4) no
C4 Rh Cl1 125.0(4) no
C5 Rh Cl1 159.4(4) no
C1 Rh Cl1 131.5(5) no
C3 Rh Cl1 94.1(3) no
N1 Rh Cl1 80.8(3) yes
Cl2 Rh Cl1 92.74(3) yes
C11 N1 Rh 131.5(2) yes
C2 C1 C6 132.2(14) no
C2 C1 C5 108.6(4) no
C6 C1 C5 119.1(14) no
C2 C1 Rh 71.6(5) no
C6 C1 Rh 125.2(3) no
C5 C1 Rh 69.0(4) no
C1 C2 C3 109.3(11) no
C1 C2 C7 125.5(11) no
C3 C2 C7 125.1(12) no
C1 C2 Rh 72.3(6) no
C3 C2 Rh 69.7(6) no
C7 C2 Rh 126.9(8) no
C4 C3 C2 104.6(12) no
C4 C3 C8 136.9(14) no
C2 C3 C8 118.5(14) no
C4 C3 Rh 70.2(8) no
C2 C3 Rh 69.3(5) no
C8 C3 Rh 125.1(8) no
C5 C4 C3 111.2(12) no
C5 C4 C9 132.3(14) no
C3 C4 C9 116.5(15) no
C5 C4 Rh 71.3(6) no
C3 C4 Rh 70.7(7) no
C9 C4 Rh 124.1(8) no
C4 C5 C10 125.1(11) no
C4 C5 C1 106.2(11) no
C10 C5 C1 128.2(10) no
C4 C5 Rh 71.4(6) no
C10 C5 Rh 129.2(9) no
C1 C5 Rh 69.7(5) no
C12 C11 C16 123.6(3) no
C12 C11 N1 118.0(9) no
C16 C11 N1 118.4(10) no
C11 C12 C20 124.6(8) no
C11 C12 C13 111.1(7) no
C20 C12 C13 124.2(8) no
C14 C13 C12 126.8(8) no
C13 C14 C15 120.1(3) no
C16 C15 C14 115.8(10) no
C15 C16 C11 122.3(8) no
C15 C16 C17 117.0(8) no
C11 C16 C17 120.6(8) no
C18 C17 C19 108.1(9) no
C18 C17 C16 108.7(7) no
C19 C17 C16 111.9(8) no
C12 C20 C21 114.0(9) no
C12 C20 C22 113.5(9) no
C21 C20 C22 112.4(10) no
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 C2 . 2.144(11) yes
Rh C4 . 2.142(10) yes
Rh C5 . 2.141(11) yes
Rh C1 . 2.152(3) yes
Rh C3 . 2.149(9) yes
Rh N1 . 2.214(2) yes
Rh Cl2 . 2.419(3) yes
Rh Cl1 . 2.420(3) yes
N1 C11 . 1.451(4) yes
C1 C2 . 1.33(2) no
C1 C6 . 1.502(6) no
C1 C5 . 1.51(2) no
C2 C3 . 1.502(14) no
C2 C7 . 1.53(2) no
C3 C4 . 1.43(2) no
C3 C8 . 1.50(2) no
C4 C5 . 1.37(2) no
C4 C9 . 1.53(2) no
C5 C10 . 1.44(2) no
C11 C12 . 1.395(15) no
C11 C16 . 1.403(14) no
C12 C20 . 1.424(14) no
C12 C13 . 1.456(10) no
C13 C14 . 1.30(2) no
C14 C15 . 1.46(2) no
C15 C16 . 1.364(12) no
C16 C17 . 1.587(12) no
C17 C18 . 1.560(13) no
C17 C19 . 1.567(14) no
C20 C21 . 1.494(15) no
C20 C22 . 1.512(15) no
