#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003854.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_2003854
loop_
_publ_author_name
'Kivekäs, R.'
'Sillanpää, R.'
'Teixidor, F.'
'Viñas, C.'
'Nuñez, R.'
'Abad, M.'
_publ_section_title
;
 1-Diisopropylphosphino-2-methyl-1,2-dicarba-closo-dodecaborane(12),
 (1), and
 1,2-Bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane(12),
 (2), at 193 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1864
_journal_page_last               1868
_journal_paper_doi               10.1107/S0108270195002629
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H38 B10 P2'
_chemical_formula_weight         376.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.39(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.254(5)
_cell_length_b                   17.128(6)
_cell_length_c                   13.717(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      15.8
_cell_volume                     2333.5(18)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) from XTAL3.2'
_computing_structure_refinement  'XTAL3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5555
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.594
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3897
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3897
_reflns_number_total             5555
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab1246.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2334(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003854
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) 1.06723(6) 0.61769(4) 0.28719(5) 0.0242(2)
P(2) 0.79661(7) 0.52226(4) 0.19710(5) 0.0252(2)
C(1) 0.9110(2) 0.6811(1) 0.2584(2) 0.0227(8)
C(2) 0.7688(2) 0.6314(1) 0.1964(2) 0.0244(8)
B(3) 0.7833(3) 0.6656(2) 0.3179(2) 0.0253(9)
B(4) 0.8672(3) 0.7569(2) 0.3266(2) 0.028(1)
B(5) 0.9063(3) 0.7740(2) 0.2101(2) 0.028(1)
B(6) 0.8467(3) 0.6934(2) 0.1292(2) 0.0255(9)
B(7) 0.6303(3) 0.6737(2) 0.2231(2) 0.029(1)
B(8) 0.6903(3) 0.7534(2) 0.3052(2) 0.031(1)
B(9) 0.7659(3) 0.8206(2) 0.2376(2) 0.032(1)
B(10) 0.7543(3) 0.7815(2) 0.1151(2) 0.031(1)
B(11) 0.6688(3) 0.6909(2) 0.1070(2) 0.029(1)
B(12) 0.6192(3) 0.7693(2) 0.1740(3) 0.033(1)
C(13) 1.2027(3) 0.6929(2) 0.2998(2) 0.034(1)
C(14) 1.3368(3) 0.6643(2) 0.3682(3) 0.051(1)
C(15) 1.2229(3) 0.7090(2) 0.1949(2) 0.044(1)
C(16) 1.0747(3) 0.5776(2) 0.4144(2) 0.0303(9)
C(17) 1.1743(3) 0.5088(2) 0.4333(2) 0.043(1)
C(18) 1.0948(3) 0.6320(2) 0.5046(2) 0.040(1)
C(19) 0.8446(3) 0.5045(2) 0.0769(2) 0.0327(9)
C(20) 0.7432(4) 0.5188(2) -0.0230(2) 0.052(1)
C(21) 0.9089(3) 0.4239(2) 0.0810(2) 0.044(1)
C(22) 0.6224(3) 0.4846(2) 0.1823(2) 0.036(1)
C(23) 0.6128(3) 0.4007(2) 0.1408(3) 0.054(1)
C(24) 0.5886(3) 0.4820(2) 0.2847(3) 0.048(1)
H(3) 0.801(2) 0.624(1) 0.385(2) 0.015(6)
H(4) 0.938(2) 0.772(1) 0.396(2) 0.031(7)
H(5) 0.999(2) 0.803(1) 0.212(2) 0.027(7)
H(6) 0.902(3) 0.670(1) 0.077(2) 0.037(8)
H(7) 0.546(2) 0.636(1) 0.223(2) 0.029(7)
H(8) 0.641(2) 0.769(1) 0.367(2) 0.031(7)
H(9) 0.767(2) 0.884(1) 0.251(2) 0.030(7)
H(10) 0.751(2) 0.815(1) 0.046(2) 0.025(7)
H(11) 0.610(2) 0.665(1) 0.038(2) 0.021(6)
H(12) 0.522(2) 0.798(1) 0.146(2) 0.019(6)
H(13) 1.177(2) 0.740(1) 0.330(2) 0.033(7)
H(14A) 1.337(3) 0.660(2) 0.438(2) 0.047(9)
H(14B) 1.368(3) 0.613(2) 0.342(2) 0.054(9)
H(14C) 1.406(3) 0.701(2) 0.367(2) 0.07(1)
H(15A) 1.252(3) 0.665(2) 0.171(2) 0.041(8)
H(15B) 1.142(3) 0.725(2) 0.146(2) 0.047(9)
H(15C) 1.286(3) 0.751(2) 0.198(2) 0.07(1)
H(16) 0.991(3) 0.556(1) 0.405(2) 0.041(8)
H(17A) 1.156(3) 0.475(2) 0.378(2) 0.051(9)
H(17B) 1.267(3) 0.523(2) 0.436(2) 0.06(1)
H(17C) 1.167(3) 0.480(1) 0.498(2) 0.038(8)
H(18A) 1.176(3) 0.664(2) 0.519(2) 0.06(1)
H(18B) 1.026(3) 0.671(2) 0.499(2) 0.046(9)
H(18C) 1.090(3) 0.602(2) 0.561(2) 0.055(9)
H(19) 0.919(2) 0.541(1) 0.083(2) 0.020(6)
H(20A) 0.667(3) 0.489(2) -0.034(2) 0.06(1)
H(20B) 0.717(3) 0.572(2) -0.032(2) 0.042(8)
H(20C) 0.785(3) 0.498(2) -0.079(2) 0.07(1)
H(21A) 0.978(3) 0.419(2) 0.141(2) 0.06(1)
H(21B) 0.846(3) 0.382(2) 0.071(2) 0.055(9)
H(21C) 0.949(3) 0.416(2) 0.024(2) 0.052(9)
H(22) 0.559(2) 0.516(1) 0.136(2) 0.027(7)
H(23A) 0.613(3) 0.401(2) 0.074(2) 0.07(1)
H(23B) 0.683(2) 0.368(1) 0.187(2) 0.038(8)
H(23C) 0.535(3) 0.378(2) 0.153(2) 0.06(1)
H(24A) 0.642(3) 0.441(2) 0.322(2) 0.07(1)
H(24B) 0.599(2) 0.528(1) 0.321(2) 0.029(7)
H(24C) 0.496(3) 0.468(2) 0.275(2) 0.06(1)
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
C(1) P(1) C(13) 101.20(10) yes
C(1) P(1) C(16) 104.10(10) yes
C(13) P(1) C(16) 108.10(10) yes
C(2) P(2) C(19) 103.30(10) yes
C(2) P(2) C(22) 101.70(10) yes
C(19) P(2) C(22) 107.70(10) yes
P(1) C(1) C(2) 112.9(2) yes
P(1) C(1) B(3) 121.0(2) yes
P(1) C(1) B(4) 129.8(2) yes
P(1) C(1) B(5) 123.5(2) yes
P(1) C(1) B(6) 111.6(2) yes
P(2) C(2) C(1) 112.30(10) yes
P(2) C(2) B(3) 110.6(2) yes
P(2) C(2) B(6) 121.5(2) yes
P(2) C(2) B(7) 123.2(2) yes
P(2) C(2) B(11) 130.6(2) yes
P(1) C(13) C(14) 111.6(2) yes
P(1) C(13) C(15) 108.0(2) yes
C(14) C(13) C(15) 108.8(3) yes
P(1) C(16) C(17) 108.2(2) yes
P(1) C(16) C(18) 120.2(2) yes
C(17) C(16) C(18) 112.4(2) yes
P(2) C(19) C(20) 120.0(2) yes
P(2) C(19) C(21) 108.8(2) yes
C(20) C(19) C(21) 111.9(2) yes
P(2) C(22) C(23) 109.6(2) yes
P(2) C(22) C(24) 109.9(2) yes
C(23) C(22) C(24) 107.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) C(1) 1.894(3) yes
P(1) C(13) 1.870(3) yes
P(1) C(16) 1.859(3) yes
P(2) C(2) 1.891(3) yes
P(2) C(19) 1.860(3) yes
P(2) C(22) 1.862(3) yes
C(1) C(2) 1.719(3) yes
C(1) B(3) 1.728(4) yes
C(1) B(4) 1.724(4) yes
C(1) B(5) 1.719(4) yes
C(1) B(6) 1.743(4) yes
C(2) B(3) 1.738(4) yes
C(2) B(6) 1.726(4) yes
C(2) B(7) 1.713(4) yes
C(2) B(11) 1.723(4) yes
C(13) C(14) 1.540(4) yes
C(13) C(15) 1.529(5) yes
C(16) C(17) 1.539(4) yes
C(16) C(18) 1.521(4) yes
C(19) C(20) 1.520(4) yes
C(19) C(21) 1.526(4) yes
C(22) C(23) 1.540(4) yes
C(22) C(24) 1.529(5) yes
B(3) B(4) 1.775(4) no
B(3) B(7) 1.777(4) no
B(3) B(8) 1.766(4) no
B(3) H(3) 1.14(2) no
B(4) B(5) 1.765(5) no
B(4) B(8) 1.766(5) no
B(4) B(9) 1.770(4) no
B(4) H(4) 1.07(2) no
B(5) B(6) 1.782(4) no
B(5) B(9) 1.767(5) no
B(5) B(10) 1.771(4) no
B(5) H(5) 1.06(2) no
B(6) B(10) 1.766(4) no
B(6) B(11) 1.773(4) no
B(6) H(6) 1.09(3) no
B(7) B(8) 1.779(4) no
B(7) B(11) 1.760(5) no
B(7) B(12) 1.764(4) no
B(7) H(7) 1.07(2) no
B(8) B(9) 1.774(5) no
B(8) B(12) 1.797(5) no
B(8) H(8) 1.12(3) no
B(9) B(10) 1.785(5) no
B(9) B(12) 1.773(4) no
B(9) H(9) 1.10(2) no
B(10) B(11) 1.771(4) no
B(10) B(12) 1.781(5) no
B(10) H(10) 1.10(2) no
B(11) B(12) 1.772(5) no
B(11) H(11) 1.08(2) no
B(12) H(12) 1.09(2) no
C(13) H(13) .97(3) no
C(14) H(14A) .96(3) no
C(14) H(14B) 1.03(3) no
C(14) H(14C) .95(3) no
C(15) H(15A) .91(3) no
C(15) H(15B) .97(2) no
C(15) H(15C) .97(3) no
C(16) H(16) .92(3) no
C(17) H(17A) .94(3) no
C(17) H(17B) .98(3) no
C(17) H(17C) 1.03(3) no
C(18) H(18A) .97(3) no
C(18) H(18B) .97(3) no
C(18) H(18C) .94(3) no
C(19) H(19) .98(2) no
C(20) H(20A) .92(3) no
C(20) H(20B) .94(3) no
C(20) H(20C) 1.03(4) no
C(21) H(21A) .94(3) no
C(21) H(21B) .95(3) no
C(21) H(21C) .98(3) no
C(22) H(22) .95(2) no
C(23) H(23A) .92(3) no
C(23) H(23B) 1.01(2) no
C(23) H(23C) .93(3) no
C(24) H(24A) .95(3) no
C(24) H(24B) .93(2) no
C(24) H(24C) .96(3) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(13) P(1) C(1) C(2) 156.7(2) yes
C(16) P(1) C(1) C(2) -91.2(2) yes
C(19) P(2) C(2) C(1) -93.4(2) yes
C(22) P(2) C(2) C(1) 155.0(2) yes
P(1) C(1) C(2) P(2) 12.1(2) yes
