#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008959.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_2008959
loop_
_publ_author_name
'Ferguson, George'
'McEneaney, Patricia A.'
'Spalding, Trevor R.'
_publ_section_title
;trans-Bis(tert-butylisocyanido-C)bis(triphenylphosphine-P)rhodium(I)
 nido-7,8-dicarbaundecarboranide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900103
_journal_paper_doi               10.1107/S0108270199098911
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Rh (C5 H9 N1)2 (C18 H15 P1)2] (C2 H12 B9)'
_chemical_formula_moiety         'C46 H48 N2 P2 Rh, C2 H12 B9'
_chemical_formula_sum            'C48 H60 B9 N2 P2 Rh'
_chemical_formula_weight         927.12
_chemical_name_systematic
;
trans-Bis(triphenylphosphine)bis(tert-butylisocyanide)rhodium(I)
 nido-7,8-dicarbaundecaborane.
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.597(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7306(14)
_cell_length_b                   11.9542(12)
_cell_length_c                   17.468(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      16.70
_cell_volume                     4931.7(10)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5506
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        'no decay, variation 1.1'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0448P)²+1.2748P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                4206
_reflns_number_total             5339
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0156.cif
_cod_data_source_block           9548
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_cell_volume        4931.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008959
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'
'-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rh1 0.2500 0.2500 0.0000 0.03055(9) Uani d S 1 . . Rh
P1 0.18349(2) 0.14578(5) 0.05820(3) 0.03089(14) Uani d . 1 . . P
C1 0.29472(10) 0.1128(2) -0.00029(14) 0.0364(5) Uani d . 1 . . C
N1 0.31841(9) 0.02938(19) 0.00239(13) 0.0457(5) Uani d D 1 A . N
C2 0.34491(12) -0.0798(2) 0.01578(16) 0.0528(7) Uani d D 1 . . C
C3 0.3033(2) -0.1518(5) 0.0549(4) 0.101(3) Uani d PDU 0.670(6) A 1 C
C4 0.3957(2) -0.0628(5) 0.0749(3) 0.085(2) Uani d PDU 0.670(6) A 1 C
C5 0.3603(4) -0.1271(6) -0.0560(3) 0.149(4) Uani d PDU 0.670(6) A 1 C
C3A 0.3567(6) -0.1092(13) 0.0981(4) 0.128(7) Uiso d PD 0.330(6) A 2 C
C4A 0.3994(3) -0.0802(11) -0.0239(6) 0.090(4) Uiso d PD 0.330(6) A 2 C
C5A 0.3045(4) -0.1616(9) -0.0265(6) 0.084(4) Uiso d PD 0.330(6) A 2 C
C11 0.21589(10) 0.0677(2) 0.14148(13) 0.0364(5) Uani d . 1 . . C
C12 0.26577(11) 0.1092(3) 0.17886(15) 0.0484(6) Uani d . 1 . . C
C13 0.29145(14) 0.0560(3) 0.24343(17) 0.0654(9) Uani d . 1 . . C
C14 0.26790(15) -0.0392(3) 0.27079(18) 0.0706(10) Uani d . 1 . . C
C15 0.21840(16) -0.0808(3) 0.23442(19) 0.0702(10) Uani d . 1 . . C
C16 0.19229(13) -0.0280(3) 0.16924(17) 0.0550(7) Uani d . 1 . . C
C21 0.12641(10) 0.22363(19) 0.09724(14) 0.0342(5) Uani d . 1 . . C
C22 0.08396(11) 0.2691(2) 0.04636(16) 0.0464(7) Uani d . 1 . . C
C23 0.04132(12) 0.3326(3) 0.07307(18) 0.0579(8) Uani d . 1 . . C
C24 0.04082(13) 0.3523(3) 0.15060(19) 0.0611(8) Uani d . 1 . . C
C25 0.08306(15) 0.3085(3) 0.20129(18) 0.0655(9) Uani d . 1 . . C
C26 0.12559(13) 0.2436(2) 0.17534(16) 0.0507(7) Uani d . 1 . . C
C31 0.14397(10) 0.0437(2) -0.00381(13) 0.0362(5) Uani d . 1 . . C
C32 0.16246(12) 0.0170(2) -0.07455(15) 0.0473(6) Uani d . 1 . . C
C33 0.13192(15) -0.0576(3) -0.12333(18) 0.0633(9) Uani d . 1 . . C
C34 0.08302(15) -0.1056(3) -0.1027(2) 0.0644(9) Uani d . 1 . . C
C35 0.06472(13) -0.0808(3) -0.0327(2) 0.0607(8) Uani d . 1 . . C
C36 0.09423(11) -0.0053(2) 0.01628(17) 0.0495(6) Uani d . 1 . . C
B1 0.4978(3) 0.3319(4) 0.1726(3) 0.079(2) Uani d P 0.846(11) . . B
B2 0.4685(2) 0.3694(4) 0.2515(4) 0.085(2) Uani d P 0.855(11) . . B
B3 0.4417(2) 0.2630(4) 0.2961(3) 0.0756(13) Uani d . 1 . . B
B4 0.46244(15) 0.1435(3) 0.2468(2) 0.0598(9) Uani d . 1 . . B
B5 0.49753(18) 0.1882(4) 0.1673(2) 0.0650(10) Uani d . 1 . . B
B6 0.43758(19) 0.2620(4) 0.1945(3) 0.0724(12) Uani d . 1 . . B
H3A 0.2942 -0.1157 0.1012 0.151 Uiso calc PR 0.670(6) A 1 H
H3B 0.3200 -0.2234 0.0673 0.151 Uiso calc PR 0.670(6) A 1 H
H3C 0.2694 -0.1617 0.0208 0.151 Uiso calc PR 0.670(6) A 1 H
H4A 0.3832 -0.0322 0.1212 0.128 Uiso calc PR 0.670(6) A 1 H
H4B 0.4219 -0.0121 0.0548 0.128 Uiso calc PR 0.670(6) A 1 H
H4C 0.4140 -0.1334 0.0862 0.128 Uiso calc PR 0.670(6) A 1 H
H5A 0.3870 -0.0787 -0.0774 0.223 Uiso calc PR 0.670(6) A 1 H
H5B 0.3271 -0.1343 -0.0916 0.223 Uiso calc PR 0.670(6) A 1 H
H5C 0.3771 -0.1994 -0.0463 0.223 Uiso calc PR 0.670(6) A 1 H
H3A1 0.3830 -0.0565 0.1227 0.192 Uiso calc PR 0.330(6) A 2 H
H3A2 0.3725 -0.1830 0.1026 0.192 Uiso calc PR 0.330(6) A 2 H
H3A3 0.3220 -0.1070 0.1223 0.192 Uiso calc PR 0.330(6) A 2 H
H4A1 0.3904 -0.0702 -0.0783 0.135 Uiso calc PR 0.330(6) A 2 H
H4A2 0.4186 -0.1503 -0.0145 0.135 Uiso calc PR 0.330(6) A 2 H
H4A3 0.4235 -0.0203 -0.0040 0.135 Uiso calc PR 0.330(6) A 2 H
H5A1 0.2969 -0.1386 -0.0791 0.126 Uiso calc PR 0.330(6) A 2 H
H5A2 0.2697 -0.1633 -0.0026 0.126 Uiso calc PR 0.330(6) A 2 H
H5A3 0.3212 -0.2348 -0.0245 0.126 Uiso calc PR 0.330(6) A 2 H
H12 0.2821 0.1732 0.1604 0.058 Uiso calc R 1 . . H
H13 0.3247 0.0847 0.2684 0.079 Uiso calc R 1 . . H
H14 0.2854 -0.0753 0.3139 0.085 Uiso calc R 1 . . H
H15 0.2022 -0.1446 0.2534 0.084 Uiso calc R 1 . . H
H16 0.1590 -0.0572 0.1444 0.066 Uiso calc R 1 . . H
H22 0.0842 0.2568 -0.0062 0.056 Uiso calc R 1 . . H
H23 0.0129 0.3621 0.0385 0.070 Uiso calc R 1 . . H
H24 0.0121 0.3949 0.1686 0.073 Uiso calc R 1 . . H
H25 0.0830 0.3226 0.2537 0.079 Uiso calc R 1 . . H
H26 0.1536 0.2135 0.2102 0.061 Uiso calc R 1 . . H
H32 0.1954 0.0491 -0.0893 0.057 Uiso calc R 1 . . H
H33 0.1447 -0.0752 -0.1705 0.076 Uiso calc R 1 . . H
H34 0.0625 -0.1546 -0.1361 0.077 Uiso calc R 1 . . H
H35 0.0323 -0.1149 -0.0179 0.073 Uiso calc R 1 . . H
H36 0.0807 0.0128 0.0629 0.059 Uiso calc R 1 . . H
H1 0.4957 0.3821 0.1196 0.094 Uiso calc R 1 . . H
H2 0.4464 0.4499 0.2543 0.102 Uiso calc R 1 . . H
H3 0.4029 0.2653 0.3258 0.091 Uiso calc R 1 . . H
H4 0.4378 0.0654 0.2447 0.072 Uiso calc R 1 . . H
H5 0.4961 0.1405 0.1133 0.078 Uiso calc R 1 . . H
H6 0.3970 0.2645 0.1581 0.087 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-6 4 4
14 0 -2
-7 7 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Rh1 C1 . 7 180.0 no
C1 Rh1 P1 . 7 93.25(7) no
C1 Rh1 P1 7 7 86.75(7) no
C1 Rh1 P1 . . 86.74(7) no
C1 Rh1 P1 7 . 93.25(7) no
P1 Rh1 P1 7 . 180.00(2) no
C31 P1 C21 . . 101.81(11) no
C31 P1 C11 . . 106.35(11) no
C21 P1 C11 . . 103.40(11) no
C31 P1 Rh1 . . 115.47(8) no
C21 P1 Rh1 . . 116.74(8) no
C11 P1 Rh1 . . 111.74(8) no
N1 C1 Rh1 . . 175.6(2) no
C1 N1 C2 . . 171.9(3) no
C5 C2 N1 . . 110.5(3) no
C5 C2 C3A . . 134.9(7) no
N1 C2 C3A . . 113.9(7) no
C5 C2 C5A . . 61.9(4) no
N1 C2 C5A . . 104.9(5) no
C3A C2 C5A . . 111.8(4) no
C5 C2 C3 . . 113.3(3) no
N1 C2 C3 . . 106.9(3) no
C3A C2 C3 . . 59.9(5) no
C5A C2 C3 . . 56.2(4) no
C5 C2 C4 . . 112.8(3) no
N1 C2 C4 . . 106.9(3) no
C3A C2 C4 . . 46.4(5) no
C5A C2 C4 . . 147.2(5) no
C3 C2 C4 . . 106.0(3) no
C5 C2 C4A . . 46.5(4) no
N1 C2 C4A . . 107.5(5) no
C3A C2 C4A . . 110.7(4) no
C5A C2 C4A . . 107.6(4) no
C3 C2 C4A . . 144.9(6) no
C4 C2 C4A . . 70.1(4) no
C16 C11 C12 . . 119.2(2) no
C16 C11 P1 . . 123.2(2) no
C12 C11 P1 . . 117.66(19) no
C13 C12 C11 . . 120.5(3) no
C14 C13 C12 . . 120.2(3) no
C15 C14 C13 . . 119.9(3) no
C14 C15 C16 . . 120.4(3) no
C11 C16 C15 . . 119.9(3) no
C26 C21 C22 . . 118.9(2) no
C26 C21 P1 . . 122.43(19) no
C22 C21 P1 . . 118.56(19) no
C23 C22 C21 . . 120.6(3) no
C24 C23 C22 . . 120.2(3) no
C25 C24 C23 . . 119.5(3) no
C24 C25 C26 . . 120.8(3) no
C25 C26 C21 . . 120.0(3) no
C32 C31 C36 . . 118.5(2) no
C32 C31 P1 . . 119.5(2) no
C36 C31 P1 . . 122.0(2) no
C33 C32 C31 . . 120.2(3) no
C34 C33 C32 . . 120.8(3) no
C35 C34 C33 . . 119.6(3) no
C34 C35 C36 . . 120.5(3) no
C35 C36 C31 . . 120.5(3) no
B2 B1 B2 2_655 . 55.6(4) no
B2 B1 B3 2_655 2_655 61.0(3) no
B2 B1 B3 . 2_655 105.8(4) no
B2 B1 B5 2_655 . 109.5(4) no
B2 B1 B5 . . 108.3(3) no
B3 B1 B5 2_655 . 62.0(3) no
B2 B1 B6 2_655 . 108.7(4) no
B2 B1 B6 . . 61.8(3) no
B3 B1 B6 2_655 . 112.6(3) no
B5 B1 B6 . . 62.0(3) no
B2 B2 B1 2_655 2_655 66.2(5) no
B2 B2 B3 2_655 . 116.6(4) no
B1 B2 B3 2_655 . 64.1(3) no
B2 B2 B1 2_655 . 58.2(4) no
B1 B2 B1 2_655 . 114.2(4) no
B3 B2 B1 . . 113.3(4) no
B2 B2 B6 2_655 . 110.2(4) no
B1 B2 B6 2_655 . 115.5(4) no
B3 B2 B6 . . 62.8(3) no
B1 B2 B6 . . 61.0(3) no
B2 B3 B1 . 2_655 54.9(3) no
B2 B3 B5 . 2_655 102.8(4) no
B1 B3 B5 2_655 2_655 59.6(3) no
B2 B3 B4 . . 104.7(3) no
B1 B3 B4 2_655 . 106.4(3) no
B5 B3 B4 2_655 . 60.6(2) no
B2 B3 B6 . . 61.1(3) no
B1 B3 B6 2_655 . 106.7(3) no
B5 B3 B6 2_655 . 108.9(3) no
B4 B3 B6 . . 59.7(2) no
B6 B4 B3 . . 60.4(2) no
B6 B4 B5 . . 60.5(2) no
B3 B4 B5 . . 108.3(3) no
B6 B4 B4 . 2_655 108.5(2) no
B3 B4 B4 . 2_655 107.2(3) no
B5 B4 B4 . 2_655 60.2(3) no
B6 B4 B5 . 2_655 108.7(3) no
B3 B4 B5 . 2_655 59.7(3) no
B5 B4 B5 . 2_655 108.5(3) no
B4 B4 B5 2_655 2_655 59.8(2) no
B1 B5 B3 . 2_655 58.4(3) no
B1 B5 B4 . . 105.0(3) no
B3 B5 B4 2_655 . 107.4(3) no
B1 B5 B6 . . 59.2(3) no
B3 B5 B6 2_655 . 107.4(3) no
B4 B5 B6 . . 59.4(2) no
B1 B5 B4 . 2_655 104.9(3) no
B3 B5 B4 2_655 2_655 59.7(2) no
B4 B5 B4 . 2_655 60.0(2) no
B6 B5 B4 . 2_655 107.5(3) no
B1 B6 B2 . . 57.3(3) no
B1 B6 B4 . . 105.2(3) no
B2 B6 B4 . . 101.2(3) no
B1 B6 B3 . . 104.6(4) no
B2 B6 B3 . . 56.1(3) no
B4 B6 B3 . . 60.0(2) no
B1 B6 B5 . . 58.8(3) no
B2 B6 B5 . . 102.4(3) no
B4 B6 B5 . . 60.1(2) no
B3 B6 B5 . . 107.7(3) 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
Rh1 C1 . 1.954(2) no
Rh1 C1 7 1.954(2) no
Rh1 P1 7 2.3217(6) no
Rh1 P1 . 2.3217(6) no
P1 C31 . 1.829(2) no
P1 C21 . 1.829(2) no
P1 C11 . 1.833(2) no
C1 N1 . 1.143(3) no
N1 C2 . 1.458(3) no
C2 C5 . 1.454(4) no
C2 C3A . 1.480(6) no
C2 C5A . 1.511(5) no
C2 C3 . 1.521(5) no
C2 C4 . 1.523(4) no
C2 C4A . 1.526(6) no
C11 C16 . 1.383(4) no
C11 C12 . 1.387(4) no
C12 C13 . 1.384(4) no
C13 C14 . 1.373(5) no
C14 C15 . 1.373(5) no
C15 C16 . 1.393(4) no
C21 C26 . 1.387(4) no
C21 C22 . 1.388(4) no
C22 C23 . 1.382(4) no
C23 C24 . 1.376(4) no
C24 C25 . 1.375(5) no
C25 C26 . 1.383(4) no
C31 C32 . 1.388(3) no
C31 C36 . 1.393(4) no
C32 C33 . 1.387(4) no
C33 C34 . 1.374(5) no
C34 C35 . 1.370(5) no
C35 C36 . 1.386(4) no
B1 B2 2_655 1.546(8) no
B1 B2 . 1.664(8) no
B1 B3 2_655 1.700(8) no
B1 B5 . 1.721(7) no
B1 B6 . 1.730(7) no
B2 B2 2_655 1.500(11) no
B2 B1 2_655 1.546(8) no
B2 B3 . 1.651(7) no
B2 B6 . 1.743(8) no
B3 B1 2_655 1.700(8) no
B3 B5 2_655 1.763(6) no
B3 B4 . 1.763(6) no
B3 B6 . 1.769(6) no
B4 B6 . 1.757(5) no
B4 B5 . 1.770(6) no
B4 B4 2_655 1.775(7) no
B4 B5 2_655 1.778(5) no
B5 B3 2_655 1.763(6) no
B5 B6 . 1.777(6) no
B5 B4 2_655 1.778(5) no
