Synthesis and Ion-Binding Studies of a Platinum(II) Terpyridine Complex with Crown Ether Pendant. X-ray Crystal Structure of [Pt(trpy)(S-benzo-15-crown-5)]PF6
Vivian Wing-Wah Yam; Rowena Pui-Ling Tang; Keith Man-Chung Wong; Chi-Chiu Ko; Kung-Kai Cheung; Inorganic Chemistry 40 (2001) 571–574; doi:10.1021/ic000586q

data_4319199
_publ_section_title
;
 Synthesis and Ion-Binding Studies of a Platinum(II) Terpyridine Complex
 with Crown Ether Pendant. X-ray Crystal Structure of
 [Pt(trpy)(S-benzo-15-crown-5)]PF6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              571
_journal_page_last               574
_journal_paper_doi               10.1021/ic000586q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C29H30N3S1Pt1) (PF6)'
_chemical_formula_sum            'C29 H30 F6 N3 O5 P Pt S'
_chemical_formula_weight         872.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Apr  5 14:38:17 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                76.11(2)
_cell_angle_beta                 75.43(2)
_cell_angle_gamma                69.58(2)
_cell_formula_units_Z            2
_cell_length_a                   9.946(2)
_cell_length_b                   10.305(3)
_cell_length_c                   16.948(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      21.8
_cell_volume                     1553.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.08988
_diffrn_orient_matrix_UB_12      0.03272
_diffrn_orient_matrix_UB_13      -0.02479
_diffrn_orient_matrix_UB_21      0.06134
_diffrn_orient_matrix_UB_22      0.00453
_diffrn_orient_matrix_UB_23      -0.05666
_diffrn_orient_matrix_UB_31      -0.00861
_diffrn_orient_matrix_UB_32      0.09972
_diffrn_orient_matrix_UB_33      -0.00024
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.41
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5809
_diffrn_reflns_theta_max         25.04
_diffrn_standards_decay_%        -1.66
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.80
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.479
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0338
_refine_ls_shift/esd_max         1.7160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0422
_reflns_number_observed          4387
_reflns_number_total             5474
_reflns_observed_criterion       3.00
_cod_data_source_file            ic000586q.cif
_cod_data_source_block           afc908_Yam_C29H30N3O5S1Pt1_PF6_15111999
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 84 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1553(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H30 F6 N3 O5 P Pt S '
_cod_database_code               4319199