#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012088.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_2012088
loop_
_publ_author_name
'Otto, Stefanus'
_publ_section_title
;
 trans-Chloro(methyl)bis(tricyclohexylphosphine)platinum(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              793
_journal_page_last               795
_journal_paper_doi               10.1107/S0108270101006035
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[PtCl(C18 H33 P)2 (CH3 ) ]'
_chemical_formula_moiety         'C37 H69 Cl P2 Pt'
_chemical_formula_sum            'C37 H69 Cl P2 Pt'
_chemical_formula_weight         806.40
_chemical_name_systematic
;
trans-chloromethylbis(tricyclohexylphosphine)platinum(II)
;
_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           SHELXL97
_cell_angle_alpha                91.4460(8)
_cell_angle_beta                 109.639(2)
_cell_angle_gamma                112.649(2)
_cell_formula_units_Z            1
_cell_length_a                   10.654(2)
_cell_length_b                   10.0701(8)
_cell_length_c                   10.2620(9)
_cell_measurement_reflns_used    5952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.2
_cell_volume                     941.7(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .87
_diffrn_measured_fraction_theta_max .87
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10201
_diffrn_reflns_theta_full        31.95
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        none
_diffrn_standards_number
'first 50 frames repeated after data collection'
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_T_max  .142
_exptl_absorpt_correction_T_min  .093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .25
_refine_diff_density_max         .95
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                5169
_reflns_number_total             5659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012088
_cod_database_fobs_code          2012088
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_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
Pt .5000 .5000 .5000 .03725(7) Uani d S 1 . . Pt
P .29465(8) .46867(9) .30097(9) .03691(16) Uani d . 1 . . P
C11 .1217(3) .3894(4) .3329(4) .0425(7) Uani d . 1 . . C
H11 .1321 .4630 .4048 .078(3) Uiso calc R 1 . . H
C12 .1009(4) .2545(5) .3983(5) .0583(9) Uani d . 1 . . C
H12A .1893 .2719 .4785 .078(3) Uiso calc R 1 . . H
H12B .0832 .1741 .3306 .078(3) Uiso calc R 1 . . H
C13 -.0294(5) .2139(6) .4459(6) .0715(12) Uani d . 1 . . C
H13A -.0467 .1221 .4802 .078(3) Uiso calc R 1 . . H
H13B -.0056 .2886 .5227 .078(3) Uiso calc R 1 . . H
C14 -.1677(5) .1993(5) .3266(5) .0702(12) Uani d . 1 . . C
H14A -.1999 .1147 .2563 .078(3) Uiso calc R 1 . . H
H14B -.2447 .1833 .3626 .078(3) Uiso calc R 1 . . H
C15 -.1446(4) .3305(5) .2597(5) .0664(11) Uani d . 1 . . C
H15A -.1244 .4127 .3269 .078(3) Uiso calc R 1 . . H
H15B -.2339 .3136 .1807 .078(3) Uiso calc R 1 . . H
C16 -.0184(4) .3690(5) .2082(5) .0566(9) Uani d . 1 . . C
H16A -.0035 .4584 .1698 .078(3) Uiso calc R 1 . . H
H16B -.0414 .2913 .1346 .078(3) Uiso calc R 1 . . H
C21 .2722(4) .3676(4) .1341(4) .0448(7) Uani d . 1 . . C
H21 .3716 .4044 .1336 .078(3) Uiso calc R 1 . . H
C22 .1785(5) .3868(5) -.0097(4) .0591(10) Uani d . 1 . . C
H22A .0763 .3438 -.0203 .078(3) Uiso calc R 1 . . H
H22B .2072 .4904 -.0115 .078(3) Uiso calc R 1 . . H
C23 .1938(6) .3166(6) -.1344(5) .0742(13) Uani d . 1 . . C
H23A .1305 .3297 -.2215 .078(3) Uiso calc R 1 . . H
H23B .2942 .3646 -.1290 .078(3) Uiso calc R 1 . . H
C24 .1538(7) .1585(6) -.1341(5) .0854(16) Uani d . 1 . . C
H24A .1735 .1178 -.2078 .078(3) Uiso calc R 1 . . H
H24B .0498 .1081 -.1529 .078(3) Uiso calc R 1 . . H
C25 .2424(7) .1353(6) .0088(5) .0821(15) Uani d . 1 . . C
H25A .3449 .1746 .0206 .078(3) Uiso calc R 1 . . H
H25B .2096 .0311 .0091 .078(3) Uiso calc R 1 . . H
C26 .2288(6) .2070(5) .1343(5) .0623(10) Uani d . 1 . . C
H26A .1284 .1608 .1291 .078(3) Uiso calc R 1 . . H
H26B .2916 .1929 .2212 .078(3) Uiso calc R 1 . . H
C31 .3031(4) .6417(4) .2491(4) .0449(7) Uani d . 1 . . C
H31 .2190 .6200 .1612 .078(3) Uiso calc R 1 . . H
C32 .2926(5) .7411(5) .3564(5) .0611(10) Uani d . 1 . . C
H32A .2017 .6913 .3710 .078(3) Uiso calc R 1 . . H
H32B .3734 .7631 .4456 .078(3) Uiso calc R 1 . . H
C33 .2978(5) .8797(5) .3051(6) .0678(11) Uani d . 1 . . C
H33A .2940 .9431 .3751 .078(3) Uiso calc R 1 . . H
H33B .2130 .8579 .2195 .078(3) Uiso calc R 1 . . H
C34 .4368(5) .9581(5) .2765(6) .0702(12) Uani d . 1 . . C
H34A .4366 1.0470 .2423 .078(3) Uiso calc R 1 . . H
H34B .5212 .9855 .3636 .078(3) Uiso calc R 1 . . H
C35 .4502(5) .8640(5) .1696(5) .0683(11) Uani d . 1 . . C
H35A .3713 .8439 .0794 .078(3) Uiso calc R 1 . . H
H35B .5427 .9150 .1580 .078(3) Uiso calc R 1 . . H
C36 .4429(4) .7230(4) .2191(5) .0579(9) Uani d . 1 . . C
H36A .5281 .7435 .3040 .078(3) Uiso calc R 1 . . H
H36B .4461 .6605 .1479 .078(3) Uiso calc R 1 . . H
Cl .6092(5) .4387(6) .3465(5) .0542(9) Uani d P .50 . . Cl
C1 .4125(15) .5825(19) .6310(15) .029(2) Uani d P .50 . . C
H1A .3809 .5119 .6874 .078(3) Uiso calc PR .50 . . H
H1B .3307 .5996 .5721 .078(3) Uiso calc PR .50 . . H
H1C .4874 .6724 .6911 .078(3) Uiso calc PR .50 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 '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
_geom_angle_publ_flag
P Pt Cl . 89.15(12) yes
P Pt Cl 2_666 90.85(12) yes
C1 Pt Cl . 172.7(5) yes
C1 Pt P . 89.8(4) yes
C1 Pt P 2_666 90.2(4) yes
C11 P Pt . 112.44(11) yes
C21 P Pt . 116.74(10) yes
C31 P Pt . 111.78(12) yes
C1 Pt Cl 2_666 7.3(5) no
C11 P C21 . 109.71(16) no
C11 P C31 . 104.36(15) no
C21 P C31 . 100.53(16) no
C12 C11 C16 . 111.5(3) ?
C12 C11 P . 114.3(2) ?
C16 C11 P . 115.7(2) ?
C12 C11 H11 . 104.6 ?
C16 C11 H11 . 104.6 ?
P C11 H11 . 104.6 ?
C11 C12 C13 . 110.4(3) ?
C11 C12 H12A . 109.6 ?
C13 C12 H12A . 109.6 ?
C11 C12 H12B . 109.6 ?
C13 C12 H12B . 109.6 ?
H12A C12 H12B . 108.1 ?
C14 C13 C12 . 111.5(4) ?
C14 C13 H13A . 109.3 ?
C12 C13 H13A . 109.3 ?
C14 C13 H13B . 109.3 ?
C12 C13 H13B . 109.3 ?
H13A C13 H13B . 108.0 ?
C15 C14 C13 . 112.2(4) ?
C15 C14 H14A . 109.2 ?
C13 C14 H14A . 109.2 ?
C15 C14 H14B . 109.2 ?
C13 C14 H14B . 109.2 ?
H14A C14 H14B . 107.9 ?
C14 C15 C16 . 112.5(4) ?
C14 C15 H15A . 109.1 ?
C16 C15 H15A . 109.1 ?
C14 C15 H15B . 109.1 ?
C16 C15 H15B . 109.1 ?
H15A C15 H15B . 107.8 ?
C15 C16 C11 . 108.8(3) ?
C15 C16 H16A . 109.9 ?
C11 C16 H16A . 109.9 ?
C15 C16 H16B . 109.9 ?
C11 C16 H16B . 109.9 ?
H16A C16 H16B . 108.3 ?
C26 C21 C22 . 108.3(3) ?
C26 C21 P . 112.9(3) ?
C22 C21 P . 120.8(2) ?
C26 C21 H21 . 104.4 ?
C22 C21 H21 . 104.4 ?
P C21 H21 . 104.4 ?
C23 C22 C21 . 113.3(3) ?
C23 C22 H22A . 108.9 ?
C21 C22 H22A . 108.9 ?
C23 C22 H22B . 108.9 ?
C21 C22 H22B . 108.9 ?
H22A C22 H22B . 107.7 ?
C24 C23 C22 . 110.7(4) ?
C24 C23 H23A . 109.5 ?
C22 C23 H23A . 109.5 ?
C24 C23 H23B . 109.5 ?
C22 C23 H23B . 109.5 ?
H23A C23 H23B . 108.1 ?
C23 C24 C25 . 110.1(4) ?
C23 C24 H24A . 109.6 ?
C25 C24 H24A . 109.6 ?
C23 C24 H24B . 109.6 ?
C25 C24 H24B . 109.6 ?
H24A C24 H24B . 108.2 ?
C24 C25 C26 . 113.8(4) ?
C24 C25 H25A . 108.8 ?
C26 C25 H25A . 108.8 ?
C24 C25 H25B . 108.8 ?
C26 C25 H25B . 108.8 ?
H25A C25 H25B . 107.7 ?
C21 C26 C25 . 110.5(4) ?
C21 C26 H26A . 109.5 ?
C25 C26 H26A . 109.5 ?
C21 C26 H26B . 109.5 ?
C25 C26 H26B . 109.5 ?
H26A C26 H26B . 108.1 ?
C32 C31 C36 . 109.9(3) ?
C32 C31 P . 113.4(3) ?
C36 C31 P . 111.0(2) ?
C32 C31 H31 . 107.4 ?
C36 C31 H31 . 107.4 ?
P C31 H31 . 107.4 ?
C33 C32 C31 . 110.1(4) ?
C33 C32 H32A . 109.6 ?
C31 C32 H32A . 109.6 ?
C33 C32 H32B . 109.6 ?
C31 C32 H32B . 109.6 ?
H32A C32 H32B . 108.1 ?
C32 C33 C34 . 111.1(4) ?
C32 C33 H33A . 109.4 ?
C34 C33 H33A . 109.4 ?
C32 C33 H33B . 109.4 ?
C34 C33 H33B . 109.4 ?
H33A C33 H33B . 108.0 ?
C35 C34 C33 . 112.0(4) ?
C35 C34 H34A . 109.2 ?
C33 C34 H34A . 109.2 ?
C35 C34 H34B . 109.2 ?
C33 C34 H34B . 109.2 ?
H34A C34 H34B . 107.9 ?
C36 C35 C34 . 109.2(4) ?
C36 C35 H35A . 109.8 ?
C34 C35 H35A . 109.8 ?
C36 C35 H35B . 109.8 ?
C34 C35 H35B . 109.8 ?
H35A C35 H35B . 108.3 ?
C35 C36 C31 . 112.4(3) ?
C35 C36 H36A . 109.1 ?
C31 C36 H36A . 109.1 ?
C35 C36 H36B . 109.1 ?
C31 C36 H36B . 109.1 ?
H36A C36 H36B . 107.9 ?
C1 Cl Pt 2_666 45(3) ?
Pt C1 H1A . 109.5 ?
Pt C1 H1B . 109.5 ?
H1A C1 H1B . 109.5 ?
Pt C1 H1C . 109.5 ?
H1A C1 H1C . 109.5 ?
H1B C1 H1C . 109.5 ?
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
Pt P . 2.3431(8) yes
Pt C1 . 2.179(13) yes
Pt Cl . 2.440(4) yes
P C11 . 1.851(3) yes
P C21 . 1.864(4) yes
P C31 . 1.812(3) yes
C11 C12 . 1.502(5) ?
C11 C16 . 1.541(5) ?
C11 H11 . .9800 ?
C12 C13 . 1.536(6) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C14 . 1.518(7) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 C15 . 1.479(7) ?
C14 H14A . .9700 ?
C14 H14B . .9700 ?
C15 C16 . 1.524(5) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C21 C26 . 1.501(5) ?
C21 C22 . 1.545(5) ?
C21 H21 . .9800 ?
C22 C23 . 1.532(6) ?
C22 H22A . .9700 ?
C22 H22B . .9700 ?
C23 C24 . 1.482(7) ?
C23 H23A . .9700 ?
C23 H23B . .9700 ?
C24 C25 . 1.534(7) ?
C24 H24A . .9700 ?
C24 H24B . .9700 ?
C25 C26 . 1.536(6) ?
C25 H25A . .9700 ?
C25 H25B . .9700 ?
C26 H26A . .9700 ?
C26 H26B . .9700 ?
C31 C32 . 1.529(5) ?
C31 C36 . 1.539(5) ?
C31 H31 . .9800 ?
C32 C33 . 1.492(6) ?
C32 H32A . .9700 ?
C32 H32B . .9700 ?
C33 C34 . 1.518(7) ?
C33 H33A . .9700 ?
C33 H33B . .9700 ?
C34 C35 . 1.510(7) ?
C34 H34A . .9700 ?
C34 H34B . .9700 ?
C35 C36 . 1.502(6) ?
C35 H35A . .9700 ?
C35 H35B . .9700 ?
C36 H36A . .9700 ?
C36 H36B . .9700 ?
Cl C1 2_666 .391(11) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
