#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012307
loop_
_publ_author_name
'Font-Bardía, Mercè'
'Gallego, Carlos'
'González, Gabriel'
'Martinez, Manuel'
'Merbach, André E.'
'Solans, Xavier'
_publ_section_title
;
 Isomerization in substitution processes of cyclometallated
 dimethylhaloplatinum(iv) complexesElectronic supplementary information
 (ESI) available: kobs, the axMe signal intensity of 1, the 1H NMR
 spectrum of 3, and the temperature evolution of 1H NMR signals of SMe2
 in isomers of 5. See http://www.rsc.org/suppdata/dt/b2/b209844j/
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1106
_journal_paper_doi               10.1039/b209844j
_journal_year                    2003
_chemical_formula_sum            'C22.5 H33 Br N O0.5 Pt S'
_chemical_formula_weight         632.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.2560(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.01400(10)
_cell_length_b                   10.32100(10)
_cell_length_c                   21.27700(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2636.23(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.477
_diffrn_measured_fraction_theta_max 0.477
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       'ω 2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10477
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   'phi scan mode'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.158
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                2527
_reflns_number_total             4664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209844j.txt
_cod_data_source_block           1
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C22.50 H33 Br N O0.50 Pt S'
_cod_database_code               7012307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.02241(4) 0.38649(4) 0.22896(2) 0.0574(3) Uani 1 d . . .
Br Br -0.10125(12) 0.22067(11) 0.16708(7) 0.0797(4) Uani 1 d . . .
S S 0.1084(3) 0.4174(3) 0.12588(14) 0.0612(8) Uani 1 d . . .
N N -0.1141(8) 0.5274(8) 0.2139(4) 0.055(2) Uani 1 d . . .
C1 C 0.1392(12) 0.2507(15) 0.2550(7) 0.096(5) Uani 1 d . . .
H1 H 0.1182 0.1684 0.2372 0.115 Uiso 1 calc R . .
H1A H 0.1439 0.2440 0.3000 0.115 Uiso 1 calc R . .
H1B H 0.2103 0.2760 0.2400 0.115 Uiso 1 calc R . .
C2 C 0.1172(13) 0.5050(17) 0.2773(7) 0.093(5) Uani 1 d . . .
H2 H 0.0851 0.5901 0.2759 0.112 Uiso 1 calc R . .
H2A H 0.1897 0.5074 0.2598 0.112 Uiso 1 calc R . .
H2B H 0.1240 0.4760 0.3202 0.112 Uiso 1 calc R . .
C3 C -0.0627(12) 0.3717(10) 0.3147(6) 0.0653(14) Uani 1 d U . .
C4 C -0.0259(11) 0.2912(10) 0.3636(5) 0.0670(14) Uani 1 d U . .
H4 H 0.0385 0.2415 0.3617 0.080 Uiso 1 calc R . .
C5 C -0.0912(11) 0.2902(10) 0.4148(5) 0.0678(14) Uani 1 d U . .
H5 H -0.0656 0.2480 0.4512 0.081 Uiso 1 calc R . .
C6 C -0.1954(12) 0.3508(11) 0.4140(5) 0.0680(14) Uani 1 d U . .
H6 H -0.2398 0.3472 0.4488 0.082 Uiso 1 calc R . .
C7 C -0.2314(11) 0.4173(11) 0.3592(5) 0.0673(14) Uani 1 d U . .
H7 H -0.3005 0.4578 0.3569 0.081 Uiso 1 calc R . .
C8 C -0.1616(11) 0.4215(11) 0.3081(5) 0.0659(14) Uani 1 d U . .
C9 C -0.2045(9) 0.4781(9) 0.2521(5) 0.063(3) Uani 1 d . . .
H9 H -0.2540 0.5488 0.2622 0.076 Uiso 1 calc R . .
H9A H -0.2475 0.4142 0.2281 0.076 Uiso 1 calc R . .
C10 C -0.1234(10) 0.6410(9) 0.1879(5) 0.056(3) Uani 1 d . . .
H10 H -0.1866 0.6889 0.1964 0.068 Uiso 1 calc R . .
C11 C -0.0449(9) 0.6997(10) 0.1473(5) 0.060(3) Uani 1 d . . .
C12 C -0.0436(11) 0.6704(12) 0.0815(6) 0.068(3) Uani 1 d . . .
C13 C 0.0267(12) 0.7330(11) 0.0451(6) 0.082(4) Uani 1 d . . .
H13 H 0.0301 0.7064 0.0034 0.098 Uiso 1 calc R . .
C14 C 0.0964(11) 0.8368(12) 0.0650(6) 0.070(3) Uani 1 d . . .
C15 C 0.0834(13) 0.8693(15) 0.1253(8) 0.089(4) Uani 1 d . . .
H15 H 0.1239 0.9407 0.1399 0.106 Uiso 1 calc R . .
C16 C 0.0182(11) 0.8103(10) 0.1676(5) 0.073(4) Uani 1 d . . .
C17 C -0.1232(11) 0.5648(10) 0.0572(6) 0.080(4) Uani 1 d . . .
H17 H -0.1684 0.5363 0.0908 0.096 Uiso 1 calc R . .
H17A H -0.0811 0.4930 0.0421 0.096 Uiso 1 calc R . .
H17B H -0.1701 0.5987 0.0236 0.096 Uiso 1 calc R . .
C18 C 0.1582(14) 0.9043(13) 0.0189(7) 0.087(4) Uani 1 d . . .
H18 H 0.1507 0.8597 -0.0206 0.104 Uiso 1 calc R . .
H18A H 0.2354 0.9075 0.0323 0.104 Uiso 1 calc R . .
H18B H 0.1299 0.9908 0.0141 0.104 Uiso 1 calc R . .
C19 C 0.0175(10) 0.8521(11) 0.2316(4) 0.063(4) Uani 1 d . . .
H19 H -0.0337 0.7997 0.2541 0.076 Uiso 1 calc R . .
H19A H -0.0053 0.9411 0.2331 0.076 Uiso 1 calc R . .
H19B H 0.0909 0.8434 0.2506 0.076 Uiso 1 calc R . .
C20 C 0.2288(11) 0.5163(10) 0.1344(6) 0.078(4) Uani 1 d . . .
H20 H 0.2078 0.6015 0.1476 0.094 Uiso 1 calc R . .
H20A H 0.2642 0.5219 0.0948 0.094 Uiso 1 calc R . .
H20B H 0.2797 0.4791 0.1653 0.094 Uiso 1 calc R . .
C21 C 0.1757(13) 0.2724(13) 0.1036(7) 0.093(4) Uani 1 d . . .
H21 H 0.1211 0.2055 0.0965 0.111 Uiso 1 calc R . .
H21A H 0.2276 0.2461 0.1366 0.111 Uiso 1 calc R . .
H21B H 0.2147 0.2871 0.0658 0.111 Uiso 1 calc R . .
C22 C 0.027(2) 0.1833(17) 0.5761(10) 0.0686(6) Uani 0.25 d PDU A 1
O1 O -0.062(2) 0.171(3) 0.5925(14) 0.0686(7) Uani 0.25 d PDU A 1
C23 C 0.098(4) 0.290(4) 0.600(2) 0.0686(7) Uani 0.25 d PDU A 1
H23 H 0.0634 0.3717 0.5891 0.082 Uiso 0.25 calc PR A 1
H23A H 0.1696 0.2855 0.5820 0.082 Uiso 0.25 calc PR A 1
H23B H 0.1065 0.2841 0.6451 0.082 Uiso 0.25 calc PR A 1
C24 C 0.093(4) 0.071(4) 0.598(2) 0.0685(7) Uani 0.25 d PDU A 1
H24 H 0.0559 -0.0074 0.5846 0.082 Uiso 0.25 calc PR A 1
H24A H 0.1007 0.0723 0.6430 0.082 Uiso 0.25 calc PR A 1
H24B H 0.1654 0.0742 0.5804 0.082 Uiso 0.25 calc PR A 1
C22' C 0.027(2) 0.1833(17) 0.5761(10) 0.0686(6) Uani 0.25 d PDU B 2
O1' O -0.060(2) 0.143(3) 0.5658(15) 0.0686(7) Uani 0.25 d PDU B 2
C23' C 0.043(5) 0.327(3) 0.576(2) 0.0686(7) Uani 0.25 d PDU B 2
H23C H -0.0183 0.3670 0.5967 0.082 Uiso 0.25 calc PR B 2
H23D H 0.0449 0.3576 0.5338 0.082 Uiso 0.25 calc PR B 2
H23E H 0.1112 0.3482 0.5985 0.082 Uiso 0.25 calc PR B 2
C24' C 0.096(4) 0.081(4) 0.548(2) 0.0685(7) Uani 0.25 d PDU B 2
H24C H 0.0639 -0.0019 0.5555 0.082 Uiso 0.25 calc PR B 2
H24D H 0.1701 0.0845 0.5667 0.082 Uiso 0.25 calc PR B 2
H24E H 0.0992 0.0957 0.5035 0.082 Uiso 0.25 calc PR B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt C1 84.6(7) . . ?
C2 Pt C3 83.3(6) . . ?
C1 Pt C3 93.8(6) . . ?
C2 Pt N 94.6(6) . . ?
C1 Pt N 171.8(5) . . ?
C3 Pt N 78.0(4) . . ?
C2 Pt S 97.5(5) . . ?
C1 Pt S 91.3(4) . . ?
C3 Pt S 174.9(3) . . ?
N Pt S 96.9(2) . . ?
C2 Pt Br 177.7(5) . . ?
C1 Pt Br 93.4(5) . . ?
C3 Pt Br 95.9(3) . . ?
N Pt Br 87.3(2) . . ?
S Pt Br 83.48(8) . . ?
C20 S C21 97.7(7) . . ?
C20 S Pt 110.5(4) . . ?
C21 S Pt 109.7(5) . . ?
C10 N C9 119.6(9) . . ?
C10 N Pt 135.0(7) . . ?
C9 N Pt 104.6(6) . . ?
Pt C1 H1 109.5 . . ?
Pt C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
Pt C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt C2 H2 109.5 . . ?
Pt C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
Pt C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C8 C3 C4 125.5(13) . . ?
C8 C3 Pt 110.3(8) . . ?
C4 C3 Pt 122.3(10) . . ?
C5 C4 C3 115.2(12) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.3(12) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 119.1(12) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C3 C8 C7 118.5(11) . . ?
C3 C8 C9 124.1(12) . . ?
C7 C8 C9 117.4(12) . . ?
C8 C9 N 110.9(10) . . ?
C8 C9 H9 109.5 . . ?
N C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N C9 H9A 109.5 . . ?
H9 C9 H9A 108.0 . . ?
N C10 C11 126.1(10) . . ?
N C10 H10 117.0 . . ?
C11 C10 H10 117.0 . . ?
C16 C11 C12 116.0(10) . . ?
C16 C11 C10 120.6(10) . . ?
C12 C11 C10 122.1(11) . . ?
C13 C12 C11 119.7(13) . . ?
C13 C12 C17 123.5(12) . . ?
C11 C12 C17 116.7(10) . . ?
C12 C13 C14 125.0(12) . . ?
C12 C13 H13 117.5 . . ?
C14 C13 H13 117.5 . . ?
C15 C14 C13 112.7(12) . . ?
C15 C14 C18 128.1(13) . . ?
C13 C14 C18 118.6(13) . . ?
C14 C15 C16 127.8(15) . . ?
C14 C15 H15 116.1 . . ?
C16 C15 H15 116.1 . . ?
C15 C16 C11 118.1(11) . . ?
C15 C16 C19 121.4(12) . . ?
C11 C16 C19 120.4(11) . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C18 H18 109.5 . . ?
C14 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C19 H19 109.5 . . ?
C16 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S C20 H20 109.5 . . ?
S C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
S C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S C21 H21 109.5 . . ?
S C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
S C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C22 C24 108(3) . . ?
O1 C22 C23 121(3) . . ?
C24 C22 C23 101(3) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H23C C23' H23D 109.5 . . ?
H23C C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H24C C24' H24D 109.5 . . ?
H24C C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C2 1.939(15) . ?
Pt C1 2.044(11) . ?
Pt C3 2.131(13) . ?
Pt N 2.206(9) . ?
Pt S 2.482(3) . ?
Pt Br 2.5915(13) . ?
S C20 1.774(12) . ?
S C21 1.774(11) . ?
N C10 1.300(11) . ?
N C9 1.473(14) . ?
C1 H1 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C8 1.298(19) . ?
C3 C4 1.391(15) . ?
C4 C5 1.367(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(16) . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.437(14) . ?
C10 H10 0.9300 . ?
C11 C16 1.428(15) . ?
C11 C12 1.434(16) . ?
C12 C13 1.335(17) . ?
C12 C17 1.526(18) . ?
C13 C14 1.415(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.34(2) . ?
C14 C18 1.433(18) . ?
C15 C16 1.360(18) . ?
C15 H15 0.9300 . ?
C16 C19 1.430(13) . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 H21 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C22 O1 1.14(3) . ?
C22 C24 1.47(3) . ?
C22 C23 1.47(3) . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C23' H23C 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C24' H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
