A Major, pH-Induced Stereochemical Switch of Pairs of trans-Oriented Ligands in Complexes of trans-a2PtII (a = NH3, CH3NH2)
Jens Müller; Frank Glahé,; Eva Freisinger; Bernhard Lippert; Inorganic Chemistry 38 (1999) 3160–3166; doi:10.1021/ic990044c

data_4322119
_publ_contact_author_address
; Fachbereich Chemie
  Universit\"at Dortmund
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       lippert@pop.uni-dortmund.de
_publ_contact_author_fax         'Int. code + (231) 755-3797'
_publ_contact_author_name        'Prof. Bernhard Lippert'
_publ_contact_author_phone       'Int. code + (231) 755-3840'
_publ_section_title
;
 A Major, pH-Induced Stereochemical Switch of Pairs of trans-Oriented
 Ligands in Complexes of trans-a2PtII (a = NH3, CH3NH2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3160
_journal_page_last               3166
_journal_paper_doi               10.1021/ic990044c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C6 H12 Cl N4 O5 Pt0.5'
_chemical_formula_weight         353.19
_chemical_name_systematic
; 
 ? 
;
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                112.40(3)
_cell_angle_beta                 106.07(3)
_cell_angle_gamma                94.66(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3920(10)
_cell_length_b                   9.072(2)
_cell_length_c                   10.047(2)
_cell_measurement_reflns_used    22225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.59
_cell_volume                     585.2(3)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
475 frames via \w-rotation (\D\w\=1\%) and two times 45s per frame
;
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22225
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.3025
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0170(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.459
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         -0.374
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_obs         0.0600
_reflns_number_observed          2979
_reflns_number_total             3329
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990044c_2.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0333P)^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^)+(0.0333P)^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_cell_volume        585.2(2)
_cod_original_formula_sum        'C6 H12 Cl N4 O5 Pt0.50'
_cod_database_code               4322119