Thermal and Photo Control of the Linkage Isomerism of Bis(thiocyanato)(2,2'-bipyridine)platinum(II)
Shinobu Kishi; Masako Kato; Inorganic Chemistry 42 (2003) 8728–8734; doi:10.1021/ic034524m

data_4312770
_publ_contact_author_address
;
Division of Material Science
Graduate School of Human Culture
Nara Women's University
Nara 630-8506, Japan
;
_publ_contact_author_email       ' kato@cc.nara-wu.ac.jp '
_publ_contact_author_fax         ' +81-742-203393 '
_publ_contact_author_name        'Kato, Masako'
_publ_contact_author_phone       ' +81-742-203393 '
_publ_section_title
;
 Thermal and Photo Control of the Linkage Isomerism of
 Bis(thiocyanato)(2,2'-bipyridine)platinum(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8728
_journal_page_last               8734
_journal_paper_doi               10.1021/ic034524m
_journal_volume                  42
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H8 N4 Pt S2 '
_chemical_formula_sum            'C12 H8 N4 Pt S2'
_chemical_formula_weight         467.43
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.929(9)
_cell_length_b                   18.67(1)
_cell_length_c                   5.497(4)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1326.9(15)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'ORTEP II (Jhonson, 1976)'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10424
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    10.838
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.1235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '{Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.202
_refine_diff_density_max         2.73
_refine_diff_density_min         -2.19
_refine_ls_abs_structure_details
;
   The absolute configuration was determined on the basis of the Flack 
   \c parameter. Friedel-pair number is 1286.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0006
_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_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3023
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+13.0379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                2692
_reflns_number_total             3023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic034524msi20030515_091710_2.cif
_cod_data_source_block           '[P(SCN)2(bpy)]Y'
_cod_original_cell_volume        1326.7(16)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C12 H8 N4 Pt S2 '
_cod_database_code               4312770