Photogeneration of Nitrosyl Linkage Isomers in Octahedrally Coordinated Platinum Complexes in the Red Spectral Range
Dominik Schaniel; Theo Woike; Norwid-R. Behrnd; Jürg Hauser; Karl W. Krämer; Teodora Todorova; Bernard Delley; Inorganic Chemistry 48 (2009) 11399–11406; doi:10.1021/ic901392q

data_4303685
_publ_section_title
;
Photogeneration of Nitrosyl Linkage Isomers in Octahedrally Coordinated
Platinum Complexes in the Red Spectral Range
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11399
_journal_page_last               11406
_journal_paper_doi               10.1021/ic901392q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'H12 N5 O5 Pt S, H O4 S, C2 H3 N'
_chemical_formula_sum            'C2 H16 N6 O9 Pt S2'
_chemical_formula_weight         527.42
_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                 91.6590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7441(3)
_cell_length_b                   19.2289(6)
_cell_length_c                   9.5902(3)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.622
_cell_measurement_theta_min      3.001
_cell_volume                     1427.48(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'BRUKER APEXII CCD area-detector diffractometer '
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73967
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    10.174
_exptl_absorpt_correction_T_max  0.1444
_exptl_absorpt_correction_T_min  0.0371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008-1 (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.004
_refine_diff_density_min         -2.890
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.7449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                8317
_reflns_number_total             8962
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic901392q_si_002.cif
_cod_data_source_block           ptnb018d
_cod_database_code               4303685