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/
Font-Bardía, Mercè; Gallego, Carlos; González, Gabriel; Martinez, Manuel; Merbach, André E.; Solans, Xavier; Dalton Transactions  (2003) 1106–; doi:10.1039/b209844j

data_7012307
_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       '\w 2\q 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/[\s^2^(Fo^2^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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