#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010017.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_2010017
loop_
_publ_author_name
'Kuwabara, Estelle'
'Bau, Robert'
' trans-carbonylchlorobis(tricyclohexylphosphine)iridium(I)'
_publ_section_title
;
 trans-Carbonylchlorobis(tricyclohexylphosphine)iridium(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1409
_journal_page_last               1411
_journal_paper_doi               10.1107/S0108270194004774
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Ir Cl (CO) (C18 H33 P)2 ]'
_chemical_formula_sum            'C37 H66 Cl Ir O P2'
_chemical_formula_weight         816.49
_chemical_name_systematic
' trans-carbonylchlorobis(tricyclohexylphosphine)iridium(I)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.25(3)
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                113.76(3)
_cell_formula_units_Z            1
_cell_length_a                   10.251(3)
_cell_length_b                   10.789(4)
_cell_length_c                   9.943(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.77
_cell_measurement_theta_min      3.69
_cell_volume                     936.0(7)
_computing_data_collection
;
 P2₁ Assembler Language Data Collection Programs (Syntex, 1975)
;
_computing_data_reduction        ' locally written program (Tipton, 1977)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3373
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   0.986
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.222
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          2980
_reflns_number_total             3165
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1025.cif
_cod_data_source_block           one
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' 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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        936.0(6)
_cod_database_code               2010017
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ir(1) 0.0000 0.0000 0.0000 0.02456(14) Uani d S 1 . Ir
P(1) 0.0291(2) 0.2039(2) 0.2020(2) 0.0254(4) Uani d . 1 . P
Cl(1) 0.0705(6) -0.1039(6) 0.1507(7) 0.0474(12) Uiso d P 0.50 . Cl
O(1) -0.1054(18) 0.1109(17) -0.1828(16) 0.074(6) Uiso d P 0.50 . O
C(1) -0.065(2) 0.070(2) -0.111(2) 0.053(6) Uiso d P 0.50 . C
C(11) 0.1101(7) 0.3751(6) 0.1675(7) 0.0285(15) Uani d . 1 . C
C(12) 0.2472(8) 0.3993(7) 0.1022(8) 0.043(2) Uani d . 1 . C
C(13) 0.2898(9) 0.5271(8) 0.0509(8) 0.052(2) Uani d . 1 . C
C(14) 0.3041(9) 0.6650(8) 0.1713(8) 0.052(2) Uani d . 1 . C
C(15) 0.1694(9) 0.6406(7) 0.2380(8) 0.047(2) Uani d . 1 . C
C(16) 0.1297(9) 0.5143(7) 0.2915(8) 0.044(2) Uani d . 1 . C
C(21) -0.1462(7) 0.1955(7) 0.2548(7) 0.030(2) Uani d . 1 . C
C(22) -0.2416(8) 0.2072(8) 0.1456(8) 0.043(2) Uani d . 1 . C
C(23) -0.3822(8) 0.2013(8) 0.1968(8) 0.046(2) Uani d . 1 . C
C(24) -0.4648(8) 0.0622(8) 0.2247(8) 0.047(2) Uani d . 1 . C
C(25) -0.3711(8) 0.0504(8) 0.3360(8) 0.047(2) Uani d . 1 . C
C(26) -0.2288(7) 0.0571(8) 0.2860(8) 0.040(2) Uani d . 1 . C
C(31) 0.1312(7) 0.2249(7) 0.3698(6) 0.031(2) Uani d . 1 . C
C(32) 0.1110(8) 0.3165(8) 0.5165(7) 0.043(2) Uani d . 1 . C
C(33) 0.1798(9) 0.2982(10) 0.6398(8) 0.057(2) Uani d . 1 . C
C(34) 0.3396(9) 0.3383(11) 0.6374(8) 0.068(3) Uani d . 1 . C
C(35) 0.3626(9) 0.2540(11) 0.4942(8) 0.061(2) Uani d . 1 . C
C(36) 0.2912(8) 0.2683(9) 0.3675(7) 0.044(2) Uani d . 1 . C
H11 0.0390 0.3632 0.0916 0.050 Uiso calc R 1 . H
H12A 0.2318 0.3118 0.0211 0.050 Uiso calc R 1 . H
H12B 0.3253 0.4188 0.1739 0.050 Uiso calc R 1 . H
H13A 0.3812 0.5447 0.0165 0.050 Uiso calc R 1 . H
H13B 0.2172 0.5022 -0.0293 0.050 Uiso calc R 1 . H
H14A 0.3859 0.6976 0.2454 0.050 Uiso calc R 1 . H
H14B 0.3227 0.7410 0.1326 0.050 Uiso calc R 1 . H
H15A 0.0899 0.6194 0.1670 0.050 Uiso calc R 1 . H
H15B 0.1849 0.7286 0.3185 0.050 Uiso calc R 1 . H
H16A 0.0407 0.4984 0.3305 0.050 Uiso calc R 1 . H
H16B 0.2056 0.5387 0.3683 0.050 Uiso calc R 1 . H
H21 -0.1243 0.2784 0.3452 0.050 Uiso calc R 1 . H
H22A -0.2631 0.1281 0.0537 0.050 Uiso calc R 1 . H
H22B -0.1901 0.2981 0.1310 0.050 Uiso calc R 1 . H
H23A -0.3610 0.2846 0.2851 0.050 Uiso calc R 1 . H
H23B -0.4418 0.2066 0.1241 0.050 Uiso calc R 1 . H
H24A -0.4922 -0.0212 0.1351 0.050 Uiso calc R 1 . H
H24B -0.5525 0.0622 0.2599 0.050 Uiso calc R 1 . H
H25A -0.4230 -0.0407 0.3501 0.050 Uiso calc R 1 . H
H25B -0.3507 0.1294 0.4278 0.050 Uiso calc R 1 . H
H26A -0.1690 0.0541 0.3604 0.050 Uiso calc R 1 . H
H26B -0.2491 -0.0274 0.1992 0.050 Uiso calc R 1 . H
H31 0.0933 0.1261 0.3708 0.050 Uiso calc R 1 . H
H32A 0.1545 0.4184 0.5278 0.050 Uiso calc R 1 . H
H32B 0.0085 0.2867 0.5189 0.050 Uiso calc R 1 . H
H33A 0.1306 0.1979 0.6329 0.050 Uiso calc R 1 . H
H33B 0.1686 0.3595 0.7309 0.050 Uiso calc R 1 . H
H34A 0.3910 0.4417 0.6566 0.050 Uiso calc R 1 . H
H34B 0.3787 0.3183 0.7131 0.050 Uiso calc R 1 . H
H35A 0.3236 0.1521 0.4821 0.050 Uiso calc R 1 . H
H35B 0.4657 0.2884 0.4932 0.050 Uiso calc R 1 . H
H36A 0.3381 0.3682 0.3727 0.050 Uiso calc R 1 . H
H36B 0.3035 0.2067 0.2773 0.050 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ir Ir -1.4442 7.9887 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(1) Ir(1) P(1) . . 89.0(6) yes
C(1) Ir(1) P(1) . 2 91.0(6) yes
P(1) Ir(1) P(1) . 2 180.0 yes
C(1) Ir(1) Cl(1) . . 176.1(7) yes
P(1) Ir(1) Cl(1) . . 91.24(13) yes
P(1) Ir(1) Cl(1) 2 . 88.76(13) yes
C(11) P(1) C(31) . . 109.6(3) yes
C(11) P(1) C(21) . . 103.8(3) yes
C(31) P(1) C(21) . . 103.0(3) yes
C(11) P(1) Ir(1) . . 112.6(2) yes
C(31) P(1) Ir(1) . . 114.5(2) yes
C(21) P(1) Ir(1) . . 112.4(2) yes
O(1) C(1) Ir(1) . . 178.3(15) yes
C(12) C(11) C(16) . . 110.3(6) yes
C(12) C(11) P(1) . . 114.9(4) yes
C(16) C(11) P(1) . . 116.7(5) yes
C(11) C(12) C(13) . . 111.0(6) yes
C(14) C(13) C(12) . . 111.7(6) yes
C(15) C(14) C(13) . . 111.7(6) yes
C(14) C(15) C(16) . . 111.2(6) yes
C(15) C(16) C(11) . . 110.4(6) yes
C(22) C(21) C(26) . . 110.2(6) yes
C(22) C(21) P(1) . . 114.2(5) yes
C(26) C(21) P(1) . . 110.5(4) yes
C(21) C(22) C(23) . . 111.2(6) yes
C(24) C(23) C(22) . . 111.2(6) yes
C(23) C(24) C(25) . . 110.0(6) yes
C(24) C(25) C(26) . . 110.7(6) yes
C(21) C(26) C(25) . . 111.6(6) yes
C(36) C(31) C(32) . . 109.5(6) yes
C(36) C(31) P(1) . . 113.9(5) yes
C(32) C(31) P(1) . . 118.7(5) yes
C(33) C(32) C(31) . . 110.9(6) yes
C(32) C(33) C(34) . . 111.5(7) yes
C(35) C(34) C(33) . . 111.1(7) yes
C(34) C(35) C(36) . . 112.6(7) yes
C(31) C(36) C(35) . . 111.1(6) yes
C(1) Ir(1) P(1) 2 . 91.0(6) no
C(1) Ir(1) P(1) 2 2 89.0(6) no
C(1) Ir(1) Cl(1) 2 2 176.1(7) no
P(1) Ir(1) Cl(1) . 2 88.76(13) no
P(1) Ir(1) Cl(1) 2 2 91.24(13) 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
Ir(1) C(1) . 1.78(2) yes
Ir(1) P(1) . 2.345(2) yes
Ir(1) P(1) 2 2.345(2) yes
Ir(1) Cl(1) . 2.398(7) yes
P(1) C(11) . 1.847(6) yes
P(1) C(31) . 1.853(6) yes
P(1) C(21) . 1.856(6) yes
O(1) C(1) . 1.10(2) yes
C(11) C(12) . 1.520(9) yes
C(11) C(16) . 1.531(8) yes
C(12) C(13) . 1.529(9) yes
C(13) C(14) . 1.520(10) yes
C(14) C(15) . 1.506(11) yes
C(15) C(16) . 1.530(9) yes
C(21) C(22) . 1.519(9) yes
C(21) C(26) . 1.529(9) yes
C(22) C(23) . 1.521(10) yes
C(23) C(24) . 1.518(10) yes
C(24) C(25) . 1.523(10) yes
C(25) C(26) . 1.530(10) yes
C(31) C(36) . 1.516(9) yes
C(31) C(32) . 1.540(8) yes
C(32) C(33) . 1.512(9) yes
C(33) C(34) . 1.519(11) yes
C(34) C(35) . 1.497(11) yes
C(35) C(36) . 1.529(9) yes
Ir(1) C(1) 2 1.78(2) no
Ir(1) Cl(1) 2 2.398(7) no
