Synthesis, Spectroscopic, and Structural Studies on Transition Metal Complexes Involving Homoleptic Tripodal Selenoether and Telluroether Coordination
William Levason; Simon D. Orchard; Gillian Reid; Inorganic Chemistry 39 (2000) 3853–3859; doi:10.1021/ic991330r

data_4321284
_publ_contact_author_address
;

   Department of Chemistry

   University of Southampton

   Highfield

   Southampton

   SO17 1BJ

   UK

;
_publ_contact_author_email       ' gr@soton.ac.uk '
_publ_contact_author_fax         ' 01703 593781 '
_publ_contact_author_name        ' Dr G. Reid'
_publ_contact_author_phone       ' 01703 593609 '
_publ_section_title
;
 Synthesis, Spectroscopic, and Structural Studies on Transition Metal
 Complexes Involving Homoleptic Tripodal Selenoether and Telluroether
 Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3853
_journal_page_last               3859
_journal_paper_doi               10.1021/ic991330r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Pt{MeC(CH2SeMe)3}2][PF6]2'
_chemical_formula_sum            'C16 H36 F12 P2 Pt Se6'
_chemical_formula_weight         1187.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1999-11-02
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;

?

;
_cell_angle_alpha                90
_cell_angle_beta                 113.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.272(9)
_cell_length_b                   18.563(9)
_cell_length_c                   15.285(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      13.3
_cell_volume                     3201(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;

DIRDIF92 PATTY (Beurskens, 1992)

;
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00831
_diffrn_orient_matrix_UB_12      -0.02014
_diffrn_orient_matrix_UB_13      -0.05774
_diffrn_orient_matrix_UB_21      -0.08772
_diffrn_orient_matrix_UB_22      -0.00737
_diffrn_orient_matrix_UB_23      -0.03067
_diffrn_orient_matrix_UB_31      -0.00970
_diffrn_orient_matrix_UB_32      0.04942
_diffrn_orient_matrix_UB_33      -0.02811
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03191
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6111
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -1.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.369
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;

(North,Phillips & Matthews, 1968)

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208.00
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.37
_refine_diff_density_min         -3.51
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                3435
_reflns_number_total             5828
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic991330r_1.cif
_cod_data_source_block           sdoptse6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C16 H36 F12 P2 Pt Se6 '
_cod_database_code               4321284