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_7012906
_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         'C16 H28 Cl2 Pt'
_chemical_formula_sum            'C16 H28 Cl2 Pt'
_chemical_formula_weight         486.37
_chemical_name_systematic
; 
trans-dichlorobis(cyclooctene)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.01(3)
_cell_angle_beta                 88.45(3)
_cell_angle_gamma                73.59(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8407(12)
_cell_length_b                   7.4886(15)
_cell_length_c                   10.069(2)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.85
_cell_volume                     420.16(16)
_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 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4315
_diffrn_reflns_theta_full        31.89
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    8.653
_exptl_absorpt_correction_T_max  0.124
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.303
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2542
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302482m.txt
_cod_data_source_block           '[PtCl2(C8H14)2]'
_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.

'_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        420.17(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012906