Bridge-splitting kinetics, equilibria and structures of trans-biscyclooctene complexes of platinum(ii)Electronic supplementary information (ESI) available: observed pseudo-first order rate constants for bridge splitting reactions, absorbance versus added ligand concentrations for equlibrium constant determinations and complete crystallographic details in CIF format. See http://www.rsc.org/suppdata/dt/b3/b302482m/
Otto, Stefanus; Roodt, Andreas; Elding, Lars I.; Dalton Transactions  (2003) 2519–; doi:10.1039/b302482m

data_7012907
_publ_section_title
;
 Bridge-splitting kinetics, equilibria and structures of
 trans-biscyclooctene complexes of platinum(ii)Electronic supplementary
 information (ESI) available: observed pseudo-first order rate
 constants for bridge splitting reactions, absorbance versus added
 ligand concentrations for equlibrium constant determinations and
 complete crystallographic details in CIF format. See
 http://www.rsc.org/suppdata/dt/b3/b302482m/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2519
_journal_paper_doi               10.1039/b302482m
_journal_year                    2003
_chemical_formula_moiety         'C32 H34 Cl3 P Pt'
_chemical_formula_sum            'C32 H34 Cl3 P Pt'
_chemical_formula_weight         751.00
_chemical_name_systematic
; 
Tetraphenylphosphoniumtrichlorocycloocteneplatinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.227(2)
_cell_length_b                   14.746(3)
_cell_length_c                   18.901(4)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.35
_cell_volume                     2989.5(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31554
_diffrn_reflns_theta_full        31.82
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Rectangle
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                5336
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302482m.txt
_cod_data_source_block           sadxp
_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.

'_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2989.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012907