#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203180.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_2203180
loop_
_publ_author_name
'Jonathan P. H. Charmant'
'Nicholas C. Norman'
'A. Guy Orpen'
'George R. Whittell'
_publ_section_title
;
 Carbonyldichlorohydridobis(triphenylphosphine)iridium(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_page_last               m163
_journal_paper_doi               10.1107/S1600536804000479
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ir Cl2 H (C18 H15 P)2 (C O)]'
_chemical_formula_moiety         'C37 H31 Cl2 Ir O P2'
_chemical_formula_sum            'C37 H31 Cl2 Ir O P2'
_chemical_formula_weight         816.66
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.505(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.548(6)
_cell_length_b                   9.596(2)
_cell_length_c                   15.623(3)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3186.2(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3° in ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13634
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.488
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.917
_refine_diff_density_min         -2.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0863P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2347
_reflns_number_total             3675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn6111.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               2203180
_cod_database_fobs_code          2203180
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
C1 0.0896(3) 0.7712(9) 0.1203(5) 0.0281(17) Uani d . 1 . . C
C2 0.0989(4) 0.8597(10) 0.0571(5) 0.0347(19) Uani d . 1 . . C
H2 0.1075 0.9557 0.0716 0.042 Uiso calc R 1 . . H
C3 0.0953(4) 0.8063(10) -0.0270(6) 0.039(2) Uani d . 1 . . C
H3 0.1009 0.8667 -0.0710 0.047 Uiso calc R 1 . . H
C4 0.0838(4) 0.6682(10) -0.0483(6) 0.044(2) Uani d . 1 . . C
H4 0.0827 0.6331 -0.1058 0.053 Uiso calc R 1 . . H
C5 0.0736(5) 0.5788(12) 0.0134(7) 0.054(3) Uani d . 1 . . C
H5 0.0641 0.4834 -0.0027 0.064 Uiso calc R 1 . . H
C6 0.0776(5) 0.6302(10) 0.0995(7) 0.047(2) Uani d . 1 . . C
H6 0.0720 0.5695 0.1433 0.056 Uiso calc R 1 . . H
C7 0.1197(3) 1.0103(9) 0.2476(5) 0.0289(17) Uani d . 1 . . C
C8 0.0780(4) 1.1095(8) 0.1886(6) 0.0353(19) Uani d . 1 . . C
H8 0.0390 1.0807 0.1394 0.042 Uiso calc R 1 . . H
C9 0.0929(4) 1.2490(11) 0.2011(7) 0.045(2) Uani d . 1 . . C
H9 0.0632 1.3153 0.1615 0.054 Uiso calc R 1 . . H
C10 0.1504(5) 1.2956(10) 0.2703(7) 0.045(2) Uani d . 1 . . C
H10 0.1608 1.3919 0.2774 0.054 Uiso calc R 1 . . H
C11 0.1916(5) 1.1971(10) 0.3280(6) 0.045(2) Uani d . 1 . . C
H11 0.2307 1.2266 0.3766 0.054 Uiso calc R 1 . . H
C12 0.1779(4) 1.0582(10) 0.3176(5) 0.037(2) Uani d . 1 . . C
H12 0.2079 0.9930 0.3578 0.044 Uiso calc R 1 . . H
C13 0.1625(3) 0.7269(9) 0.3170(5) 0.0320(18) Uani d . 1 . . C
C14 0.2189(4) 0.7325(12) 0.3085(6) 0.046(2) Uani d . 1 . . C
H14 0.2217 0.7879 0.2600 0.056 Uiso calc R 1 . . H
C15 0.2707(4) 0.6590(11) 0.3695(6) 0.049(3) Uani d . 1 . . C
H15 0.3095 0.6659 0.3647 0.059 Uiso calc R 1 . . H
C16 0.2657(4) 0.5741(10) 0.4385(6) 0.041(2) Uani d . 1 . . C
H16 0.3011 0.5219 0.4803 0.049 Uiso calc R 1 . . H
C17 0.2096(4) 0.5657(10) 0.4463(5) 0.038(2) Uani d . 1 . . C
H17 0.2063 0.5074 0.4931 0.046 Uiso calc R 1 . . H
C18 0.1575(4) 0.6432(9) 0.3851(6) 0.0342(18) Uani d . 1 . . C
H18 0.1189 0.6382 0.3906 0.041 Uiso calc R 1 . . H
Cl1 0.0000 0.5565(3) 0.2500 0.0259(5) Uani d S 1 A . Cl
Ir1 0.0000 0.81339(5) 0.2500 0.03115(17) Uani d SD 1 . . Ir
H1 0.0000 0.980(2) 0.2500 0.047 Uiso d SD 1 . . H
P1 0.09527(8) 0.8273(2) 0.23534(12) 0.0245(4) Uani d . 1 A . P
Cl2 -0.0525(2) 0.8352(7) 0.0862(4) 0.0371(14) Uani d PD 0.50 A 1 Cl
C19 -0.0420(11) 0.823(4) 0.1199(10) 0.039(3) Uani d PD 0.50 A 2 C
O1 -0.0689(5) 0.8223(17) 0.0369(9) 0.039(3) Uani d PD 0.50 A 2 O
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'
O O 0.0106 0.0060 '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'
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
C2 C1 C6 . . 120.5(7) no
C2 C1 P1 . . 123.5(7) no
C6 C1 P1 . . 116.0(6) no
C3 C2 C1 . . 119.1(8) no
C3 C2 H2 . . 120.5 no
C1 C2 H2 . . 120.5 no
C4 C3 C2 . . 121.1(8) no
C4 C3 H3 . . 119.4 no
C2 C3 H3 . . 119.4 no
C3 C4 C5 . . 120.5(8) no
C3 C4 H4 . . 119.7 no
C5 C4 H4 . . 119.7 no
C4 C5 C6 . . 119.3(9) no
C4 C5 H5 . . 120.3 no
C6 C5 H5 . . 120.3 no
C1 C6 C5 . . 119.4(9) no
C1 C6 H6 . . 120.3 no
C5 C6 H6 . . 120.3 no
C8 C7 C12 . . 117.5(8) no
C8 C7 P1 . . 119.1(6) no
C12 C7 P1 . . 123.3(6) no
C9 C8 C7 . . 120.5(8) no
C9 C8 H8 . . 119.8 no
C7 C8 H8 . . 119.8 no
C8 C9 C10 . . 121.7(9) no
C8 C9 H9 . . 119.2 no
C10 C9 H9 . . 119.2 no
C11 C10 C9 . . 117.6(9) no
C11 C10 H10 . . 121.2 no
C9 C10 H10 . . 121.2 no
C12 C11 C10 . . 122.0(8) no
C12 C11 H11 . . 119.0 no
C10 C11 H11 . . 119.0 no
C11 C12 C7 . . 120.7(8) no
C11 C12 H12 . . 119.6 no
C7 C12 H12 . . 119.6 no
C18 C13 C14 . . 119.9(8) no
C18 C13 P1 . . 120.7(6) no
C14 C13 P1 . . 119.3(6) no
C15 C14 C13 . . 120.8(8) no
C15 C14 H14 . . 119.6 no
C13 C14 H14 . . 119.6 no
C14 C15 C16 . . 119.3(8) no
C14 C15 H15 . . 120.3 no
C16 C15 H15 . . 120.3 no
C17 C16 C15 . . 120.3(8) no
C17 C16 H16 . . 119.9 no
C15 C16 H16 . . 119.9 no
C16 C17 C18 . . 119.9(8) no
C16 C17 H17 . . 120.0 no
C18 C17 H17 . . 120.0 no
C13 C18 C17 . . 119.7(8) no
C13 C18 H18 . . 120.1 no
C17 C18 H18 . . 120.1 no
C19 Ir1 C19 2 . 174(2) no
C19 Ir1 Cl2 2 2 2.2(13) no
C19 Ir1 Cl2 . 2 171.8(11) yes
C19 Ir1 Cl2 2 . 171.8(11) no
C19 Ir1 Cl2 . . 2.2(13) no
Cl2 Ir1 Cl2 2 . 169.7(3) no
C19 Ir1 P1 2 . 91.3(8) no
C19 Ir1 P1 . . 88.3(8) yes
Cl2 Ir1 P1 2 . 91.43(13) yes
Cl2 Ir1 P1 . . 87.98(13) no
C19 Ir1 P1 2 2 88.3(8) no
C19 Ir1 P1 . 2 91.3(8) yes
Cl2 Ir1 P1 2 2 87.98(13) yes
Cl2 Ir1 P1 . 2 91.43(13) no
P1 Ir1 P1 . 2 173.50(10) yes
C19 Ir1 Cl1 2 . 93.0(12) no
C19 Ir1 Cl1 . . 93.0(12) yes
Cl2 Ir1 Cl1 2 . 95.17(16) yes
Cl2 Ir1 Cl1 . . 95.17(16) no
P1 Ir1 Cl1 . . 93.25(5) yes
P1 Ir1 Cl1 2 . 93.25(5) yes
C19 Ir1 H1 2 . 87.0(12) no
C19 Ir1 H1 . . 87.0(12) yes
Cl2 Ir1 H1 2 . 84.83(16) yes
Cl2 Ir1 H1 . . 84.83(16) no
P1 Ir1 H1 . . 86.75(5) yes
P1 Ir1 H1 2 . 86.75(5) yes
Cl1 Ir1 H1 . . 180.000(5) yes
C13 P1 C1 . . 101.9(4) no
C13 P1 C7 . . 107.1(4) no
C1 P1 C7 . . 105.8(4) no
C13 P1 Ir1 . . 118.6(3) no
C1 P1 Ir1 . . 114.2(2) no
C7 P1 Ir1 . . 108.3(2) no
O1 C19 Ir1 . . 177(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
C1 C2 . 1.388(11) no
C1 C6 . 1.392(12) no
C1 P1 . 1.825(7) yes
C2 C3 . 1.379(11) no
C2 H2 . 0.9500 no
C3 C4 . 1.364(11) no
C3 H3 . 0.9500 no
C4 C5 . 1.385(13) no
C4 H4 . 0.9500 no
C5 C6 . 1.398(12) no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C7 C8 . 1.393(11) no
C7 C12 . 1.413(11) no
C7 P1 . 1.832(8) yes
C8 C9 . 1.377(13) no
C8 H8 . 0.9500 no
C9 C10 . 1.394(14) no
C9 H9 . 0.9500 no
C10 C11 . 1.377(13) no
C10 H10 . 0.9500 no
C11 C12 . 1.364(12) no
C11 H11 . 0.9500 no
C12 H12 . 0.9500 no
C13 C18 . 1.378(11) no
C13 C14 . 1.391(11) no
C13 P1 . 1.824(8) yes
C14 C15 . 1.376(12) no
C14 H14 . 0.9500 no
C15 C16 . 1.397(12) no
C15 H15 . 0.9500 no
C16 C17 . 1.381(11) no
C16 H16 . 0.9500 no
C17 C18 . 1.401(11) no
C17 H17 . 0.9500 no
C18 H18 . 0.9500 no
Cl1 Ir1 . 2.465(3) yes
Ir1 C19 2 1.840(14) no
Ir1 C19 . 1.840(14) yes
Ir1 Cl2 2 2.323(5) yes
Ir1 Cl2 . 2.323(5) no
Ir1 P1 . 2.3549(18) yes
Ir1 P1 2 2.3549(18) yes
Ir1 H1 . 1.60(2) yes
C19 O1 . 1.173(14) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . 0.7(12) no
P1 C1 C2 C3 . 178.2(6) no
C1 C2 C3 C4 . -1.0(13) no
C2 C3 C4 C5 . 1.9(14) no
C3 C4 C5 C6 . -2.3(15) no
C2 C1 C6 C5 . -1.2(14) no
P1 C1 C6 C5 . -178.9(8) no
C4 C5 C6 C1 . 2.0(15) no
C12 C7 C8 C9 . -2.1(11) no
P1 C7 C8 C9 . 174.8(6) no
C7 C8 C9 C10 . 2.1(13) no
C8 C9 C10 C11 . -1.7(13) no
C9 C10 C11 C12 . 1.4(13) no
C10 C11 C12 C7 . -1.5(13) no
C8 C7 C12 C11 . 1.8(11) no
P1 C7 C12 C11 . -175.0(6) no
C18 C13 C14 C15 . -2.2(15) no
P1 C13 C14 C15 . 179.5(8) no
C13 C14 C15 C16 . 2.2(15) no
C14 C15 C16 C17 . -0.9(15) no
C15 C16 C17 C18 . -0.4(13) no
C14 C13 C18 C17 . 0.9(13) no
P1 C13 C18 C17 . 179.2(6) no
C16 C17 C18 C13 . 0.4(13) no
C18 C13 P1 C1 . -125.5(7) no
C14 C13 P1 C1 . 52.8(8) no
C18 C13 P1 C7 . 123.6(7) no
C14 C13 P1 C7 . -58.1(8) no
C18 C13 P1 Ir1 . 0.8(8) no
C14 C13 P1 Ir1 . 179.2(7) no
C2 C1 P1 C13 . -115.6(7) no
C6 C1 P1 C13 . 62.1(7) no
C2 C1 P1 C7 . -3.7(7) no
C6 C1 P1 C7 . 174.0(6) no
C2 C1 P1 Ir1 . 115.3(6) no
C6 C1 P1 Ir1 . -67.1(7) no
C8 C7 P1 C13 . 176.2(6) no
C12 C7 P1 C13 . -7.1(7) no
C8 C7 P1 C1 . 68.1(7) no
C12 C7 P1 C1 . -115.3(6) no
C8 C7 P1 Ir1 . -54.8(6) no
C12 C7 P1 Ir1 . 121.9(6) no
C19 Ir1 P1 C13 2 42.4(12) no
C19 Ir1 P1 C13 . -143.5(12) no
Cl2 Ir1 P1 C13 2 44.6(4) no
Cl2 Ir1 P1 C13 . -145.7(4) no
Cl1 Ir1 P1 C13 . -50.7(3) no
C19 Ir1 P1 C1 2 162.6(12) no
C19 Ir1 P1 C1 . -23.3(12) no
Cl2 Ir1 P1 C1 2 164.8(3) no
Cl2 Ir1 P1 C1 . -25.5(3) no
Cl1 Ir1 P1 C1 . 69.5(3) no
C19 Ir1 P1 C7 2 -79.8(12) no
C19 Ir1 P1 C7 . 94.2(12) no
Cl2 Ir1 P1 C7 2 -77.6(3) no
Cl2 Ir1 P1 C7 . 92.0(3) no
Cl1 Ir1 P1 C7 . -172.9(2) no
